Daily Papers

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution electron microscopy offers a potential source of structural data, converting these images into simulation-ready formats remains labor-intensive and error-prone, creating a bottleneck for model training and validation. We introduce AutoMat, an end-to-end, agent-assisted pipeline that automatically transforms scanning transmission electron microscopy (STEM) images into atomic crystal structures and predicts their physical properties. AutoMat combines pattern-adaptive denoising, physics-guided template retrieval, symmetry-aware atomic reconstruction, fast relaxation and property prediction via MatterSim, and coordinated orchestration across all stages. We propose the first dedicated STEM2Mat-Bench for this task and evaluate performance using lattice RMSD, formation energy MAE, and structure-matching success rate. By orchestrating external tool calls, AutoMat enables a text-only LLM to outperform vision-language models in this domain, achieving closed-loop reasoning throughout the pipeline. In large-scale experiments over 450 structure samples, AutoMat substantially outperforms existing multimodal large language models and tools. These results validate both AutoMat and STEM2Mat-Bench, marking a key step toward bridging microscopy and atomistic simulation in materials science.The code and dataset are publicly available at https://github.com/yyt-2378/AutoMat and https://huggingface.co/datasets/yaotianvector/STEM2Mat.

Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the symmetric geometry of crystal structures -- the invariance of translation, rotation, and periodicity. To incorporate the above symmetries, this paper proposes DiffCSP, a novel diffusion model to learn the structure distribution from stable crystals. To be specific, DiffCSP jointly generates the lattice and atom coordinates for each crystal by employing a periodic-E(3)-equivariant denoising model, to better model the crystal geometry. Notably, different from related equivariant generative approaches, DiffCSP leverages fractional coordinates other than Cartesian coordinates to represent crystals, remarkably promoting the diffusion and the generation process of atom positions. Extensive experiments verify that our DiffCSP significantly outperforms existing CSP methods, with a much lower computation cost in contrast to DFT-based methods. Moreover, the superiority of DiffCSP is also observed when it is extended for ab initio crystal generation.

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they enforce symmetries via the model architecture, which often reduces their expressivity, scalability and comprehensibility. In this paper, we introduce (1) a flexible framework relying on stochastic frame-averaging (SFA) to make any model E(3)-equivariant or invariant through data transformations. (2) FAENet: a simple, fast and expressive GNN, optimized for SFA, that processes geometric information without any symmetrypreserving design constraints. We prove the validity of our method theoretically and empirically demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X). A package implementation is available at https://faenet.readthedocs.io.

Mirror reflections are common in everyday environments and can provide stereo information within a single capture, as the real and reflected virtual views are visible simultaneously. We exploit this property by treating the reflection as an auxiliary view and designing a transformation that constructs a physically valid virtual camera, allowing direct pixel-domain generation of the virtual view while adhering to the real-world imaging process. This enables a multi-view stereo setup from a single image, simplifying the imaging process, making it compatible with powerful feed-forward reconstruction models for generalizable and robust 3D reconstruction. To further exploit the geometric symmetry introduced by mirrors, we propose a symmetric-aware loss to refine pose estimation. Our framework also naturally extends to dynamic scenes, where each frame contains a mirror reflection, enabling efficient per-frame geometry recovery. For quantitative evaluation, we provide a fully customizable synthetic dataset of 16 Blender scenes, each with ground-truth point clouds and camera poses. Extensive experiments on real-world data and synthetic data are conducted to illustrate the effectiveness of our method.

Datasets often have their intrinsic symmetries, and particular deep-learning models called equivariant or invariant models have been developed to exploit these symmetries. However, if some or all of these symmetries are only approximate, which frequently happens in practice, these models may be suboptimal due to the architectural restrictions imposed on them. We tackle this issue of approximate symmetries in a setup where symmetries are mixed, i.e., they are symmetries of not single but multiple different types and the degree of approximation varies across these types. Instead of proposing a new architectural restriction as in most of the previous approaches, we present a regularizer-based method for building a model for a dataset with mixed approximate symmetries. The key component of our method is what we call equivariance regularizer for a given type of symmetries, which measures how much a model is equivariant with respect to the symmetries of the type. Our method is trained with these regularizers, one per each symmetry type, and the strength of the regularizers is automatically tuned during training, leading to the discovery of the approximation levels of some candidate symmetry types without explicit supervision. Using synthetic function approximation and motion forecasting tasks, we demonstrate that our method achieves better accuracy than prior approaches while discovering the approximate symmetry levels correctly.

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.

Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our representation satisfies all structural, geometric, efficiency, and generalizability constraints. Afterward, we provide a general algorithm to encode any atomistic system. Finally, we report performance comparable to state-of-the-art methods on numerous tasks. We open-source all code and datasets. The code and data are available at https://github.com/rahulkhorana/PolyatomicComplexes.

The fundamental units of internal representations in large language models (LLMs) remain undefined, limiting further understanding of their mechanisms. Neurons or features are often regarded as such units, yet neurons suffer from polysemy, while features face concerns of unreliable reconstruction and instability. To address this issue, we propose the Atoms Theory, which defines such units as atoms. We introduce the atomic inner product (AIP) to correct representation shifting, formally define atoms, and prove the conditions that atoms satisfy the Restricted Isometry Property (RIP), ensuring stable sparse representations over atom set and linking to compressed sensing. Under stronger conditions, we further establish the uniqueness and exact ell_1 recoverability of the sparse representations, and provide guarantees that single-layer sparse autoencoders (SAEs) with threshold activations can reliably identify the atoms. To validate the Atoms Theory, we train threshold-activated SAEs on Gemma2-2B, Gemma2-9B, and Llama3.1-8B, achieving 99.9% sparse reconstruction across layers on average, and more than 99.8% of atoms satisfy the uniqueness condition, compared to 0.5% for neurons and 68.2% for features, showing that atoms more faithfully capture intrinsic representations of LLMs. Scaling experiments further reveal the link between SAEs size and recovery capacity. Overall, this work systematically introduces and validates Atoms Theory of LLMs, providing a theoretical framework for understanding internal representations and a foundation for mechanistic interpretability. Code available at https://github.com/ChenhuiHu/towards_atoms.

Point defects play a central role in driving the properties of materials. First-principles methods are widely used to compute defect energetics and structures, including at scale for high-throughput defect databases. However, these methods are computationally expensive, making machine-learning force fields (MLFFs) an attractive alternative for accelerating structural relaxations. Most existing MLFFs are based on graph neural networks (GNNs), which can suffer from oversmoothing and poor representation of long-range interactions. Both of these issues are especially of concern when modeling point defects. To address these challenges, we introduce the Accelerated Deep Atomic Potential Transformer (ADAPT), an MLFF that replaces graph representations with a direct coordinates-in-space formulation and explicitly considers all pairwise atomic interactions. Atoms are treated as tokens, with a Transformer encoder modeling their interactions. Applied to a dataset of silicon point defects, ADAPT achieves a roughly 33 percent reduction in both force and energy prediction errors relative to a state-of-the-art GNN-based model, while requiring only a fraction of the computational cost.

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making them well-suited for modeling complex molecular systems. In this work, we introduce EquiHGNN, an Equivariant HyperGraph Neural Network framework that integrates symmetry-aware representations to improve molecular modeling. By enforcing the equivariance under relevant transformation groups, our approach preserves geometric and topological properties, leading to more robust and physically meaningful representations. We examine a range of equivariant architectures and demonstrate that integrating symmetry constraints leads to notable performance gains on large-scale molecular datasets. Experiments on both small and large molecules show that high-order interactions offer limited benefits for small molecules but consistently outperform 2D graphs on larger ones. Adding geometric features to these high-order structures further improves the performance, emphasizing the value of spatial information in molecular learning. Our source code is available at https://github.com/HySonLab/EquiHGNN/

Recovering camera poses from a set of images is a foundational task in 3D computer vision, which powers key applications such as 3D scene/object reconstructions. Classic methods often depend on feature correspondence, such as keypoints, which require the input images to have large overlap and small viewpoint changes. Such requirements present considerable challenges in scenarios with sparse views. Recent data-driven approaches aim to directly output camera poses, either through regressing the 6DoF camera poses or formulating rotation as a probability distribution. However, each approach has its limitations. On one hand, directly regressing the camera poses can be ill-posed, since it assumes a single mode, which is not true under symmetry and leads to sub-optimal solutions. On the other hand, probabilistic approaches are capable of modeling the symmetry ambiguity, yet they sample the entire space of rotation uniformly by brute-force. This leads to an inevitable trade-off between high sample density, which improves model precision, and sample efficiency that determines the runtime. In this paper, we propose ADen to unify the two frameworks by employing a generator and a discriminator: the generator is trained to output multiple hypotheses of 6DoF camera pose to represent a distribution and handle multi-mode ambiguity, and the discriminator is trained to identify the hypothesis that best explains the data. This allows ADen to combine the best of both worlds, achieving substantially higher precision as well as lower runtime than previous methods in empirical evaluations.

Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years, a vast number of MLPs has been trained from scratch because learning additional data typically requires to train again on all data to not forget previously acquired knowledge. Additionally, most common structural descriptors of MLPs cannot represent efficiently a large number of different chemical elements. In this work, we tackle these problems by introducing element-embracing atom-centered symmetry functions (eeACSFs) which combine structural properties and element information from the periodic table. These eeACSFs are a key for our development of a lifelong machine learning potential (lMLP). Uncertainty quantification can be exploited to transgress a fixed, pre-trained MLP to arrive at a continuously adapting lMLP, because a predefined level of accuracy can be ensured. To extend the applicability of an lMLP to new systems, we apply continual learning strategies to enable autonomous and on-the-fly training on a continuous stream of new data. For the training of deep neural networks, we propose the continual resilient (CoRe) optimizer and incremental learning strategies relying on rehearsal of data, regularization of parameters, and the architecture of the model.

Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline materials have internal symmetry. However, this is often inadequately addressed by existing generative models, making the consistent generation of stable and symmetrically valid crystal structures a significant challenge. We introduce WyFormer, a generative model that directly tackles this by formally conditioning on space group symmetry. It achieves this by using Wyckoff positions as the basis for an elegant, compressed, and discrete structure representation. To model the distribution, we develop a permutation-invariant autoregressive model based on the Transformer encoder and an absence of positional encoding. Extensive experimentation demonstrates WyFormer's compelling combination of attributes: it achieves best-in-class symmetry-conditioned generation, incorporates a physics-motivated inductive bias, produces structures with competitive stability, predicts material properties with competitive accuracy even without atomic coordinates, and exhibits unparalleled inference speed.

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning. Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem. In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to establish the lattice-based representation for each atom, enabling efficient and expressive graph representations of crystals. Furthermore, we propose ComFormer, a SE(3) transformer designed specifically for crystalline materials. ComFormer includes two variants; namely, iComFormer that employs invariant geometric descriptors of Euclidean distances and angles, and eComFormer that utilizes equivariant vector representations. Experimental results demonstrate the state-of-the-art predictive accuracy of ComFormer variants on various tasks across three widely-used crystal benchmarks. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a >10x reduction in latency and > 8x reduction in memory. Our experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, we find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface. This model release is guided by the principle that the most valuable foundation models for atomic simulation will excel on all fronts: accuracy, latency and system size scalability. The reward for doing so is a new era of computational chemistry driven by high-throughput and mesoscale all-atom simulations.

Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose a generative model, Wyckoff Diffusion (WyckoffDiff), which generates symmetry-based descriptions of crystals. This is enabled by considering a crystal structure representation that encodes all symmetry, and we design a novel neural network architecture which enables using this representation inside a discrete generative model framework. In addition to respecting symmetry by construction, the discrete nature of our model enables fast generation. We additionally present a new metric, Fr\'echet Wrenformer Distance, which captures the symmetry aspects of the materials generated, and we benchmark WyckoffDiff against recently proposed generative models for crystal generation. Code is available online at https://github.com/httk/wyckoffdiff

Obtaining the desired effect of drugs is highly dependent on their molecular geometries. Thus, the current prevailing paradigm focuses on 3D point-cloud atom representations, utilizing graph neural network (GNN) parametrizations, with rotational symmetries baked in via E(3) invariant layers. We prove that such models must necessarily disregard chirality, a geometric property of the molecules that cannot be superimposed on their mirror image by rotation and translation. Chirality plays a key role in determining drug safety and potency. To address this glaring issue, we introduce a novel field-based representation, proposing reference rotations that replace rotational symmetry constraints. The proposed model captures all molecular geometries including chirality, while still achieving highly competitive performance with E(3)-based methods across standard benchmarking metrics.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through equivariant neural network architectures, a hard-wired inductive bias that can often lead to reduced flexibility, computational efficiency, and scalability. In this work, we introduce TransIP: Transformer-based Inter-Atomic Potentials, a novel training paradigm for interatomic potentials achieving symmetry compliance without explicit architectural constraints. Our approach guides a generic non-equivariant Transformer-based model to learn SO(3)-equivariance by optimizing its representations in the embedding space. Trained on the recent Open Molecules (OMol25) collection, a large and diverse molecular dataset built specifically for MLIPs and covering different types of molecules (including small organics, biomolecular fragments, and electrolyte-like species), TransIP attains comparable performance in machine-learning force fields versus state-of-the-art equivariant baselines. Further, compared to a data augmentation baseline, TransIP achieves 40% to 60% improvement in performance across varying OMol25 dataset sizes. More broadly, our work shows that learned equivariance can be a powerful and efficient alternative to equivariant or augmentation-based MLIP models.

We introduce Rectified Point Flow, a unified parameterization that formulates pairwise point cloud registration and multi-part shape assembly as a single conditional generative problem. Given unposed point clouds, our method learns a continuous point-wise velocity field that transports noisy points toward their target positions, from which part poses are recovered. In contrast to prior work that regresses part-wise poses with ad-hoc symmetry handling, our method intrinsically learns assembly symmetries without symmetry labels. Together with a self-supervised encoder focused on overlapping points, our method achieves a new state-of-the-art performance on six benchmarks spanning pairwise registration and shape assembly. Notably, our unified formulation enables effective joint training on diverse datasets, facilitating the learning of shared geometric priors and consequently boosting accuracy. Project page: https://rectified-pointflow.github.io/.

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly small percentage are thermodynamically stable, which is a key indicator of the materials that can be experimentally realized. Two fundamental tasks in this area are to (a) predict the stable crystal structure of a known composition of elements and (b) propose novel compositions along with their stable structures. We present FlowMM, a pair of generative models that achieve state-of-the-art performance on both tasks while being more efficient and more flexible than competing methods. We generalize Riemannian Flow Matching to suit the symmetries inherent to crystals: translation, rotation, permutation, and periodic boundary conditions. Our framework enables the freedom to choose the flow base distributions, drastically simplifying the problem of learning crystal structures compared with diffusion models. In addition to standard benchmarks, we validate FlowMM's generated structures with quantum chemistry calculations, demonstrating that it is about 3x more efficient, in terms of integration steps, at finding stable materials compared to previous open methods.

We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the off-diagonal blocks of the Hamiltonian matrix and the SO(2) local frame, we propose a novel and efficient network, called QHNetV2, that achieves global SO(3) equivariance without the costly SO(3) Clebsch-Gordan tensor products. This is achieved by introducing a set of new efficient and powerful SO(2)-equivariant operations and performing all off-diagonal feature updates and message passing within SO(2) local frames, thereby eliminating the need of SO(3) tensor products. Moreover, a continuous SO(2) tensor product is performed within the SO(2) local frame at each node to fuse node features, mimicking the symmetric contraction operation. Extensive experiments on the large QH9 and MD17 datasets demonstrate that our model achieves superior performance across a wide range of molecular structures and trajectories, highlighting its strong generalization capability. The proposed SO(2) operations on SO(2) local frames offer a promising direction for scalable and symmetry-aware learning of electronic structures. Our code will be released as part of the AIRS library https://github.com/divelab/AIRS.

We propose a novel mixed-integer programming (MIP) formulation for generating precise sparse correspondences for highly non-rigid shapes. To this end, we introduce a projected Laplace-Beltrami operator (PLBO) which combines intrinsic and extrinsic geometric information to measure the deformation quality induced by predicted correspondences. We integrate the PLBO, together with an orientation-aware regulariser, into a novel MIP formulation that can be solved to global optimality for many practical problems. In contrast to previous methods, our approach is provably invariant to rigid transformations and global scaling, initialisation-free, has optimality guarantees, and scales to high resolution meshes with (empirically observed) linear time. We show state-of-the-art results for sparse non-rigid matching on several challenging 3D datasets, including data with inconsistent meshing, as well as applications in mesh-to-point-cloud matching.

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational bottlenecks. Steerable graph neural networks (GNNs) encode geometry with spherical harmonics, respecting atomic symmetries -- permutation, rotation, and translation -- for physically realistic predictions. Yet maintaining equivariance is difficult: activation functions must be modified, and each layer must handle multiple data types for different harmonic orders. We present Facet, a GNN architecture for efficient ML potentials, developed through systematic analysis of steerable GNNs. Our innovations include replacing expensive multi-layer perceptrons (MLPs) for interatomic distances with splines, which match performance while cutting computational and memory demands. We also introduce a general-purpose equivariant layer that mixes node information via spherical grid projection followed by standard MLPs -- faster than tensor products and more expressive than linear or gate layers. On the MPTrj dataset, Facet matches leading models with far fewer parameters and under 10% of their training compute. On a crystal relaxation task, it runs twice as fast as MACE models. We further show SevenNet-0's parameters can be reduced by over 25% with no accuracy loss. These techniques enable more than 10x faster training of large-scale foundation models for ML potentials, potentially reshaping computational materials discovery.

Many machine learning tasks involve learning functions that are known to be invariant or equivariant to certain symmetries of the input data. However, it is often challenging to design neural network architectures that respect these symmetries while being expressive and computationally efficient. For example, Euclidean motion invariant/equivariant graph or point cloud neural networks. We introduce Frame Averaging (FA), a general purpose and systematic framework for adapting known (backbone) architectures to become invariant or equivariant to new symmetry types. Our framework builds on the well known group averaging operator that guarantees invariance or equivariance but is intractable. In contrast, we observe that for many important classes of symmetries, this operator can be replaced with an averaging operator over a small subset of the group elements, called a frame. We show that averaging over a frame guarantees exact invariance or equivariance while often being much simpler to compute than averaging over the entire group. Furthermore, we prove that FA-based models have maximal expressive power in a broad setting and in general preserve the expressive power of their backbone architectures. Using frame averaging, we propose a new class of universal Graph Neural Networks (GNNs), universal Euclidean motion invariant point cloud networks, and Euclidean motion invariant Message Passing (MP) GNNs. We demonstrate the practical effectiveness of FA on several applications including point cloud normal estimation, beyond 2-WL graph separation, and n-body dynamics prediction, achieving state-of-the-art results in all of these benchmarks.

We develop a differential-geometric framework for variational quantum circuits in which noisy single- and multi-qubit parameter spaces are modeled by weighted projective lines (WPLs). Starting from the pure-state Bloch sphere CP1, we show that realistic hardware noise induces anisotropic contractions of the Bloch ball that can be represented by a pair of physically interpretable parameters (lambda_perp, lambda_parallel). These parameters determine a unique WPL metric g_WPL(a_over_b, b) whose scalar curvature is R = 2 / b^2, yielding a compact and channel-resolved geometric surrogate for the intrinsic information structure of noisy quantum circuits. We develop a tomography-to-geometry pipeline that extracts (lambda_perp, lambda_parallel) from hardware data and maps them to the WPL parameters (a_over_b, b, R). Experiments on IBM Quantum backends show that the resulting WPL geometries accurately capture anisotropic curvature deformation across calibration periods. Finally, we demonstrate that WPL-informed quantum natural gradients (WPL-QNG) provide stable optimization dynamics for noisy variational quantum eigensolvers and enable curvature-aware mitigation of barren plateaus.

Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity of training datasets. Large datasets improve model accuracy and generalization but are computationally expensive to produce and train on, while smaller datasets risk discarding rare but important atomic environments and compromising MLIP accuracy/reliability. Here, we develop an information-theoretical framework to quantify the efficiency of dataset compression methods and propose an algorithm that maximizes this efficiency. By framing atomistic dataset compression as an instance of the minimum set cover (MSC) problem over atom-centered environments, our method identifies the smallest subset of structures that contains as much information as possible from the original dataset while pruning redundant information. The approach is extensively demonstrated on the GAP-20 and TM23 datasets, and validated on 64 varied datasets from the ColabFit repository. Across all cases, MSC consistently retains outliers, preserves dataset diversity, and reproduces the long-tail distributions of forces even at high compression rates, outperforming other subsampling methods. Furthermore, MLIPs trained on MSC-compressed datasets exhibit reduced error for out-of-distribution data even in low-data regimes. We explain these results using an outlier analysis and show that such quantitative conclusions could not be achieved with conventional dimensionality reduction methods. The algorithm is implemented in the open-source QUESTS package and can be used for several tasks in atomistic modeling, from data subsampling, outlier detection, and training improved MLIPs at a lower cost.

Integrating a notion of symmetry into point cloud neural networks is a provably effective way to improve their generalization capability. Of particular interest are E(3) equivariant point cloud networks where Euclidean transformations applied to the inputs are preserved in the outputs. Recent efforts aim to extend networks that are E(3) equivariant, to accommodate inputs made of multiple parts, each of which exhibits local E(3) symmetry. In practical settings, however, the partitioning into individually transforming regions is unknown a priori. Errors in the partition prediction would unavoidably map to errors in respecting the true input symmetry. Past works have proposed different ways to predict the partition, which may exhibit uncontrolled errors in their ability to maintain equivariance to the actual partition. To this end, we introduce APEN: a general framework for constructing approximate piecewise-E(3) equivariant point networks. Our primary insight is that functions that are equivariant with respect to a finer partition will also maintain equivariance in relation to the true partition. Leveraging this observation, we propose a design where the equivariance approximation error at each layers can be bounded solely in terms of (i) uncertainty quantification of the partition prediction, and (ii) bounds on the probability of failing to suggest a proper subpartition of the ground truth one. We demonstrate the effectiveness of APEN using two data types exemplifying part-based symmetry: (i) real-world scans of room scenes containing multiple furniture-type objects; and, (ii) human motions, characterized by articulated parts exhibiting rigid movement. Our empirical results demonstrate the advantage of integrating piecewise E(3) symmetry into network design, showing a distinct improvement in generalization compared to prior works for both classification and segmentation tasks.

In this paper, we introduce an SE(3) diffusion model-based point cloud registration framework for 6D object pose estimation in real-world scenarios. Our approach formulates the 3D registration task as a denoising diffusion process, which progressively refines the pose of the source point cloud to obtain a precise alignment with the model point cloud. Training our framework involves two operations: An SE(3) diffusion process and an SE(3) reverse process. The SE(3) diffusion process gradually perturbs the optimal rigid transformation of a pair of point clouds by continuously injecting noise (perturbation transformation). By contrast, the SE(3) reverse process focuses on learning a denoising network that refines the noisy transformation step-by-step, bringing it closer to the optimal transformation for accurate pose estimation. Unlike standard diffusion models used in linear Euclidean spaces, our diffusion model operates on the SE(3) manifold. This requires exploiting the linear Lie algebra se(3) associated with SE(3) to constrain the transformation transitions during the diffusion and reverse processes. Additionally, to effectively train our denoising network, we derive a registration-specific variational lower bound as the optimization objective for model learning. Furthermore, we show that our denoising network can be constructed with a surrogate registration model, making our approach applicable to different deep registration networks. Extensive experiments demonstrate that our diffusion registration framework presents outstanding pose estimation performance on the real-world TUD-L, LINEMOD, and Occluded-LINEMOD datasets.

We introduce pi^3, a feed-forward neural network that offers a novel approach to visual geometry reconstruction, breaking the reliance on a conventional fixed reference view. Previous methods often anchor their reconstructions to a designated viewpoint, an inductive bias that can lead to instability and failures if the reference is suboptimal. In contrast, pi^3 employs a fully permutation-equivariant architecture to predict affine-invariant camera poses and scale-invariant local point maps without any reference frames. This design makes our model inherently robust to input ordering and highly scalable. These advantages enable our simple and bias-free approach to achieve state-of-the-art performance on a wide range of tasks, including camera pose estimation, monocular/video depth estimation, and dense point map reconstruction. Code and models are publicly available.

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.

In this paper, we adopt the Universal Manifold Embedding (UME) framework for the estimation of rigid transformations and extend it, so that it can accommodate scenarios involving partial overlap and differently sampled point clouds. UME is a methodology designed for mapping observations of the same object, related by rigid transformations, into a single low-dimensional linear subspace. This process yields a transformation-invariant representation of the observations, with its matrix form representation being covariant (i.e. equivariant) with the transformation. We extend the UME framework by introducing a UME-compatible feature extraction method augmented with a unique UME contrastive loss and a sampling equalizer. These components are integrated into a comprehensive and robust registration pipeline, named UMERegRobust. We propose the RotKITTI registration benchmark, specifically tailored to evaluate registration methods for scenarios involving large rotations. UMERegRobust achieves better than state-of-the-art performance on the KITTI benchmark, especially when strict precision of (1{\deg}, 10cm) is considered (with an average gain of +9%), and notably outperform SOTA methods on the RotKITTI benchmark (with +45% gain compared the most recent SOTA method).

Generative 3D reconstruction shows strong potential in incomplete observations. While sparse-view and single-image reconstruction are well-researched, partial observation remains underexplored. In this context, dense views are accessible only from a specific angular range, with other perspectives remaining inaccessible. This task presents two main challenges: (i) limited View Range: observations confined to a narrow angular scope prevent effective traditional interpolation techniques that require evenly distributed perspectives. (ii) inconsistent Generation: views created for invisible regions often lack coherence with both visible regions and each other, compromising reconstruction consistency. To address these challenges, we propose \method, a novel training-free approach that integrates the local dense observations and multi-source priors for reconstruction. Our method introduces a fusion-based strategy to effectively align these priors in DDIM sampling, thereby generating multi-view consistent images to supervise invisible views. We further design an iterative refinement strategy, which uses the geometric structures of the object to enhance reconstruction quality. Extensive experiments on multiple datasets show the superiority of our method over SOTAs, especially in invisible regions.

We present SHINOBI, an end-to-end framework for the reconstruction of shape, material, and illumination from object images captured with varying lighting, pose, and background. Inverse rendering of an object based on unconstrained image collections is a long-standing challenge in computer vision and graphics and requires a joint optimization over shape, radiance, and pose. We show that an implicit shape representation based on a multi-resolution hash encoding enables faster and robust shape reconstruction with joint camera alignment optimization that outperforms prior work. Further, to enable the editing of illumination and object reflectance (i.e. material) we jointly optimize BRDF and illumination together with the object's shape. Our method is class-agnostic and works on in-the-wild image collections of objects to produce relightable 3D assets for several use cases such as AR/VR, movies, games, etc. Project page: https://shinobi.aengelhardt.com Video: https://www.youtube.com/watch?v=iFENQ6AcYd8&feature=youtu.be

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of different shapes while maintaining SE(3) equivariance for 3D coordinates. To achieve this, existing approaches typically maintain separate latent spaces for invariant and equivariant modalities, reducing efficiency in both training and sampling. In this work, we propose Unified Variational Auto-Encoder for 3D Molecular Latent Diffusion Modeling (UAE-3D), a multi-modal VAE that compresses 3D molecules into latent sequences from a unified latent space, while maintaining near-zero reconstruction error. This unified latent space eliminates the complexities of handling multi-modality and equivariance when performing latent diffusion modeling. We demonstrate this by employing the Diffusion Transformer--a general-purpose diffusion model without any molecular inductive bias--for latent generation. Extensive experiments on GEOM-Drugs and QM9 datasets demonstrate that our method significantly establishes new benchmarks in both de novo and conditional 3D molecule generation, achieving leading efficiency and quality.

Automatically discovering composable abstractions from raw perceptual data is a long-standing challenge in machine learning. Recent slot-based neural networks that learn about objects in a self-supervised manner have made exciting progress in this direction. However, they typically fall short at adequately capturing spatial symmetries present in the visual world, which leads to sample inefficiency, such as when entangling object appearance and pose. In this paper, we present a simple yet highly effective method for incorporating spatial symmetries via slot-centric reference frames. We incorporate equivariance to per-object pose transformations into the attention and generation mechanism of Slot Attention by translating, scaling, and rotating position encodings. These changes result in little computational overhead, are easy to implement, and can result in large gains in terms of data efficiency and overall improvements to object discovery. We evaluate our method on a wide range of synthetic object discovery benchmarks namely CLEVR, Tetrominoes, CLEVRTex, Objects Room and MultiShapeNet, and show promising improvements on the challenging real-world Waymo Open dataset.

Modern reconstruction techniques can effectively model complex 3D scenes from sparse 2D views. However, automatically assessing the quality of novel views and identifying artifacts is challenging due to the lack of ground truth images and the limitations of no-reference image metrics in predicting detailed artifact maps. The absence of such quality metrics hinders accurate predictions of the quality of generated views and limits the adoption of post-processing techniques, such as inpainting, to enhance reconstruction quality. In this work, we propose a new no-reference metric, Puzzle Similarity, which is designed to localize artifacts in novel views. Our approach utilizes image patch statistics from the input views to establish a scene-specific distribution that is later used to identify poorly reconstructed regions in the novel views. We test and evaluate our method in the context of 3D reconstruction; to this end, we collected a novel dataset of human quality assessment in unseen reconstructed views. Through this dataset, we demonstrate that our method can not only successfully localize artifacts in novel views, correlating with human assessment, but do so without direct references. Surprisingly, our metric outperforms both no-reference metrics and popular full-reference image metrics. We can leverage our new metric to enhance applications like automatic image restoration, guided acquisition, or 3D reconstruction from sparse inputs.

Recent advances in synthetic methods enable designing subunits that self-assemble into structures with well-defined sizes and architectures, but yields are frequently suppressed by the formation of off-target metastable structures. Increasing the complexity (number of distinct inter-subunit interaction types) can inhibit off-target structures, but leads to slower kinetics and higher synthesis costs. Here, we use icosahedral shells formed of programmable triangular subunits as a model system, and identify design principles that produce the highest target yield at the lowest complexity. We use a symmetry-based construction to create a range of design complexities, starting from the maximal symmetry Caspar-Klug assembly up to the fully addressable, zero-symmetry assembly. Kinetic Monte Carlo simulations reveal that the most prominent defects leading to off-target assemblies are a class of disclinations. We derive symmetry-based rules for identifying the optimal (lowest-complexity, highest-symmetry) design that inhibits these disclinations, leading to robust, high-fidelity assembly of targets with arbitrarily large sizes. Optimal complexity varies non-monotonically with target size, with `magic' sizes appearing for high-symmetry designs in which symmetry axes do not intersect vertices of the triangular net. The optimal designs at magic sizes require 12 times fewer inequivalent interaction-types than the (minimal symmetry) fully addressable construction.

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, Meta FAIR presents a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only ~50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to continue to build increasingly capable AI models.

The creation of photorealistic virtual worlds requires the accurate modeling of 3D surface geometry for a wide range of objects. For this, meshes are appealing since they 1) enable fast physics-based rendering with realistic material and lighting, 2) support physical simulation, and 3) are memory-efficient for modern graphics pipelines. Recent work on reconstructing and statistically modeling 3D shape, however, has critiqued meshes as being topologically inflexible. To capture a wide range of object shapes, any 3D representation must be able to model solid, watertight, shapes as well as thin, open, surfaces. Recent work has focused on the former, and methods for reconstructing open surfaces do not support fast reconstruction with material and lighting or unconditional generative modelling. Inspired by the observation that open surfaces can be seen as islands floating on watertight surfaces, we parameterize open surfaces by defining a manifold signed distance field on watertight templates. With this parameterization, we further develop a grid-based and differentiable representation that parameterizes both watertight and non-watertight meshes of arbitrary topology. Our new representation, called Ghost-on-the-Shell (G-Shell), enables two important applications: differentiable rasterization-based reconstruction from multiview images and generative modelling of non-watertight meshes. We empirically demonstrate that G-Shell achieves state-of-the-art performance on non-watertight mesh reconstruction and generation tasks, while also performing effectively for watertight meshes.

We present a computational framework that transforms single images into 3D physical objects. The visual geometry of a physical object in an image is determined by three orthogonal attributes: mechanical properties, external forces, and rest-shape geometry. Existing single-view 3D reconstruction methods often overlook this underlying composition, presuming rigidity or neglecting external forces. Consequently, the reconstructed objects fail to withstand real-world physical forces, resulting in instability or undesirable deformation -- diverging from their intended designs as depicted in the image. Our optimization framework addresses this by embedding physical compatibility into the reconstruction process. We explicitly decompose the three physical attributes and link them through static equilibrium, which serves as a hard constraint, ensuring that the optimized physical shapes exhibit desired physical behaviors. Evaluations on a dataset collected from Objaverse demonstrate that our framework consistently enhances the physical realism of 3D models over existing methods. The utility of our framework extends to practical applications in dynamic simulations and 3D printing, where adherence to physical compatibility is paramount.

Crystals are the foundation of numerous scientific and industrial applications. While various learning-based approaches have been proposed for crystal generation, existing methods seldom consider the space group constraint which is crucial in describing the geometry of crystals and closely relevant to many desirable properties. However, considering space group constraint is challenging owing to its diverse and nontrivial forms. In this paper, we reduce the space group constraint into an equivalent formulation that is more tractable to be handcrafted into the generation process. In particular, we translate the space group constraint into two parts: the basis constraint of the invariant logarithmic space of the lattice matrix and the Wyckoff position constraint of the fractional coordinates. Upon the derived constraints, we then propose DiffCSP++, a novel diffusion model that has enhanced a previous work DiffCSP by further taking space group constraint into account. Experiments on several popular datasets verify the benefit of the involvement of the space group constraint, and show that our DiffCSP++ achieves promising performance on crystal structure prediction, ab initio crystal generation and controllable generation with customized space groups.

Networks of atom-centered coordination octahedra commonly occur in inorganic and hybrid solid-state materials. Characterizing their spatial arrangements and characteristics is crucial for relating structures to properties for many materials families. The traditional method using case-by-case inspection becomes prohibitive for discovering trends and similarities in large datasets. Here, we operationalize chemical intuition to automate the geometric parsing, quantification, and classification of coordination octahedral networks. We find axis-resolved tilting trends in ABO_{3} perovskite polymorphs, which assist in detecting oxidation state changes. Moreover, we develop a scale-invariant encoding scheme to represent these networks, which, combined with human-assisted unsupervised machine learning, allows us to taxonomize the inorganic framework polytypes in hybrid iodoplumbates (A_xPb_yI_z). Consequently, we uncover a violation of Pauling's third rule and the design principles underpinning their topological diversity. Our results offer a glimpse into the vast design space of atomic octahedral networks and inform high-throughput, targeted screening of specific structure types.

Reconstructing 3D objects from a single image guided by pretrained diffusion models has demonstrated promising outcomes. However, due to utilizing the case-agnostic rigid strategy, their generalization ability to arbitrary cases and the 3D consistency of reconstruction are still poor. In this work, we propose Consistent123, a case-aware two-stage method for highly consistent 3D asset reconstruction from one image with both 2D and 3D diffusion priors. In the first stage, Consistent123 utilizes only 3D structural priors for sufficient geometry exploitation, with a CLIP-based case-aware adaptive detection mechanism embedded within this process. In the second stage, 2D texture priors are introduced and progressively take on a dominant guiding role, delicately sculpting the details of the 3D model. Consistent123 aligns more closely with the evolving trends in guidance requirements, adaptively providing adequate 3D geometric initialization and suitable 2D texture refinement for different objects. Consistent123 can obtain highly 3D-consistent reconstruction and exhibits strong generalization ability across various objects. Qualitative and quantitative experiments show that our method significantly outperforms state-of-the-art image-to-3D methods. See https://Consistent123.github.io for a more comprehensive exploration of our generated 3D assets.

3D scene reconstruction is a long-standing vision task. Existing approaches can be categorized into geometry-based and learning-based methods. The former leverages multi-view geometry but can face catastrophic failures due to the reliance on accurate pixel correspondence across views. The latter was proffered to mitigate these issues by learning 2D or 3D representation directly. However, without a large-scale video or 3D training data, it can hardly generalize to diverse real-world scenarios due to the presence of tens of millions or even billions of optimization parameters in the deep network. Recently, robust monocular depth estimation models trained with large-scale datasets have been proven to possess weak 3D geometry prior, but they are insufficient for reconstruction due to the unknown camera parameters, the affine-invariant property, and inter-frame inconsistency. Here, we propose a novel test-time optimization approach that can transfer the robustness of affine-invariant depth models such as LeReS to challenging diverse scenes while ensuring inter-frame consistency, with only dozens of parameters to optimize per video frame. Specifically, our approach involves freezing the pre-trained affine-invariant depth model's depth predictions, rectifying them by optimizing the unknown scale-shift values with a geometric consistency alignment module, and employing the resulting scale-consistent depth maps to robustly obtain camera poses and achieve dense scene reconstruction, even in low-texture regions. Experiments show that our method achieves state-of-the-art cross-dataset reconstruction on five zero-shot testing datasets.

Symmetry-based neural networks often constrain the architecture in order to achieve invariance or equivariance to a group of transformations. In this paper, we propose an alternative that avoids this architectural constraint by learning to produce a canonical representation of the data. These canonicalization functions can readily be plugged into non-equivariant backbone architectures. We offer explicit ways to implement them for many groups of interest. We show that this approach enjoys universality while providing interpretable insights. Our main hypothesis is that learning a neural network to perform canonicalization is better than using predefined heuristics. Our results show that learning the canonicalization function indeed leads to better results and that the approach achieves excellent performance in practice.

Based on the theory of homogeneous spaces we derive geometrically optimal edge attributes to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of message functions over point-pairs that should be treated equally. We define equivalence classes of point-pairs that are identical up to a transformation in the group and derive attributes that uniquely identify these classes. Weight sharing is then obtained by conditioning message functions on these attributes. As an application of the theory, we develop an efficient equivariant group convolutional network for processing 3D point clouds. The theory of homogeneous spaces tells us how to do group convolutions with feature maps over the homogeneous space of positions R^3, position and orientations R^3 {times} S^2, and the group SE(3) itself. Among these, R^3 {times} S^2 is an optimal choice due to the ability to represent directional information, which R^3 methods cannot, and it significantly enhances computational efficiency compared to indexing features on the full SE(3) group. We support this claim with state-of-the-art results -- in accuracy and speed -- on five different benchmarks in 2D and 3D, including interatomic potential energy prediction, trajectory forecasting in N-body systems, and generating molecules via equivariant diffusion models.

Electronic band structure (BS) and crystal structure are the two complementary identifiers of solid state materials. While convenient instruments and reconstruction algorithms have made large, empirical, crystal structure databases possible, extracting quasiparticle dispersion (closely related to BS) from photoemission band mapping data is currently limited by the available computational methods. To cope with the growing size and scale of photoemission data, we develop a pipeline including probabilistic machine learning and the associated data processing, optimization and evaluation methods for band structure reconstruction, leveraging theoretical calculations. The pipeline reconstructs all 14 valence bands of a semiconductor and shows excellent performance on benchmarks and other materials datasets. The reconstruction uncovers previously inaccessible momentum-space structural information on both global and local scales, while realizing a path towards integration with materials science databases. Our approach illustrates the potential of combining machine learning and domain knowledge for scalable feature extraction in multidimensional data.

In this work, we introduce a generative approach for pose-free reconstruction of 360^{circ} scenes from a limited number of uncalibrated 2D images. Pose-free scene reconstruction from incomplete, unposed observations is usually regularized with depth estimation or 3D foundational priors. While recent advances have enabled sparse-view reconstruction of unbounded scenes with known camera poses using diffusion priors, these methods rely on explicit camera embeddings for extrapolating unobserved regions. This reliance limits their application in pose-free settings, where view-specific data is only implicitly available. To address this, we propose an instruction-following RGBD diffusion model designed to inpaint missing details and remove artifacts in novel view renders and depth maps of a 3D scene. We also propose a novel confidence measure for Gaussian representations to allow for better detection of these artifacts. By progressively integrating these novel views in a Gaussian-SLAM-inspired process, we achieve a multi-view-consistent Gaussian representation. Evaluations on the MipNeRF360 dataset demonstrate that our method surpasses existing pose-free techniques and performs competitively with state-of-the-art posed reconstruction methods in complex 360^{circ} scenes.

Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and material design. While early MPR methods relied on 1D sequences and 2D graphs, recent advancements have incorporated 3D conformational information to capture rich atomic interactions. However, these prior models treat molecules merely as discrete atom sets, overlooking the space surrounding them. We argue from a physical perspective that only modeling these discrete points is insufficient. We first present a simple yet insightful observation: naively adding randomly sampled virtual points beyond atoms can surprisingly enhance MPR performance. In light of this, we propose a principled framework that incorporates the entire 3D space spanned by molecules. We implement the framework via a novel Transformer-based architecture, dubbed SpaceFormer, with three key components: (1) grid-based space discretization; (2) grid sampling/merging; and (3) efficient 3D positional encoding. Extensive experiments show that SpaceFormer significantly outperforms previous 3D MPR models across various downstream tasks with limited data, validating the benefit of leveraging the additional 3D space beyond atoms in MPR models.

Existing methods for the 4D reconstruction of general, non-rigidly deforming objects focus on novel-view synthesis and neglect correspondences. However, time consistency enables advanced downstream tasks like 3D editing, motion analysis, or virtual-asset creation. We propose SceNeRFlow to reconstruct a general, non-rigid scene in a time-consistent manner. Our dynamic-NeRF method takes multi-view RGB videos and background images from static cameras with known camera parameters as input. It then reconstructs the deformations of an estimated canonical model of the geometry and appearance in an online fashion. Since this canonical model is time-invariant, we obtain correspondences even for long-term, long-range motions. We employ neural scene representations to parametrize the components of our method. Like prior dynamic-NeRF methods, we use a backwards deformation model. We find non-trivial adaptations of this model necessary to handle larger motions: We decompose the deformations into a strongly regularized coarse component and a weakly regularized fine component, where the coarse component also extends the deformation field into the space surrounding the object, which enables tracking over time. We show experimentally that, unlike prior work that only handles small motion, our method enables the reconstruction of studio-scale motions.

Reconstructing dense geometry for dynamic scenes from a monocular video is a critical yet challenging task. Recent memory-based methods enable efficient online reconstruction, but they fundamentally suffer from a Memory Demand Dilemma: The memory representation faces an inherent conflict between the long-term stability required for static structures and the rapid, high-fidelity detail retention needed for dynamic motion. This conflict forces existing methods into a compromise, leading to either geometric drift in static structures or blurred, inaccurate reconstructions of dynamic objects. To address this dilemma, we propose Mem4D, a novel framework that decouples the modeling of static geometry and dynamic motion. Guided by this insight, we design a dual-memory architecture: 1) The Transient Dynamics Memory (TDM) focuses on capturing high-frequency motion details from recent frames, enabling accurate and fine-grained modeling of dynamic content; 2) The Persistent Structure Memory (PSM) compresses and preserves long-term spatial information, ensuring global consistency and drift-free reconstruction for static elements. By alternating queries to these specialized memories, Mem4D simultaneously maintains static geometry with global consistency and reconstructs dynamic elements with high fidelity. Experiments on challenging benchmarks demonstrate that our method achieves state-of-the-art or competitive performance while maintaining high efficiency. Codes will be publicly available.

Reconstructing accurate 3D scenes from images is a long-standing vision task. Due to the ill-posedness of the single-image reconstruction problem, most well-established methods are built upon multi-view geometry. State-of-the-art (SOTA) monocular metric depth estimation methods can only handle a single camera model and are unable to perform mixed-data training due to the metric ambiguity. Meanwhile, SOTA monocular methods trained on large mixed datasets achieve zero-shot generalization by learning affine-invariant depths, which cannot recover real-world metrics. In this work, we show that the key to a zero-shot single-view metric depth model lies in the combination of large-scale data training and resolving the metric ambiguity from various camera models. We propose a canonical camera space transformation module, which explicitly addresses the ambiguity problems and can be effortlessly plugged into existing monocular models. Equipped with our module, monocular models can be stably trained with over 8 million images with thousands of camera models, resulting in zero-shot generalization to in-the-wild images with unseen camera settings. Experiments demonstrate SOTA performance of our method on 7 zero-shot benchmarks. Notably, our method won the championship in the 2nd Monocular Depth Estimation Challenge. Our method enables the accurate recovery of metric 3D structures on randomly collected internet images, paving the way for plausible single-image metrology. The potential benefits extend to downstream tasks, which can be significantly improved by simply plugging in our model. For example, our model relieves the scale drift issues of monocular-SLAM (Fig. 1), leading to high-quality metric scale dense mapping. The code is available at https://github.com/YvanYin/Metric3D.

Neural 3D scene representations have shown great potential for 3D reconstruction from 2D images. However, reconstructing real-world captures of complex scenes still remains a challenge. Existing generic 3D reconstruction methods often struggle to represent fine geometric details and do not adequately model reflective surfaces of large-scale scenes. Techniques that explicitly focus on reflective surfaces can model complex and detailed reflections by exploiting better reflection parameterizations. However, we observe that these methods are often not robust in real unbounded scenarios where non-reflective as well as reflective components are present. In this work, we propose UniSDF, a general purpose 3D reconstruction method that can reconstruct large complex scenes with reflections. We investigate both view-based as well as reflection-based color prediction parameterization techniques and find that explicitly blending these representations in 3D space enables reconstruction of surfaces that are more geometrically accurate, especially for reflective surfaces. We further combine this representation with a multi-resolution grid backbone that is trained in a coarse-to-fine manner, enabling faster reconstructions than prior methods. Extensive experiments on object-level datasets DTU, Shiny Blender as well as unbounded datasets Mip-NeRF 360 and Ref-NeRF real demonstrate that our method is able to robustly reconstruct complex large-scale scenes with fine details and reflective surfaces. Please see our project page at https://fangjinhuawang.github.io/UniSDF.

In this work, we introduce Wonder3D++, a novel method for efficiently generating high-fidelity textured meshes from single-view images. Recent methods based on Score Distillation Sampling (SDS) have shown the potential to recover 3D geometry from 2D diffusion priors, but they typically suffer from time-consuming per-shape optimization and inconsistent geometry. In contrast, certain works directly produce 3D information via fast network inferences, but their results are often of low quality and lack geometric details. To holistically improve the quality, consistency, and efficiency of single-view reconstruction tasks, we propose a cross-domain diffusion model that generates multi-view normal maps and the corresponding color images. To ensure the consistency of generation, we employ a multi-view cross-domain attention mechanism that facilitates information exchange across views and modalities. Lastly, we introduce a cascaded 3D mesh extraction algorithm that drives high-quality surfaces from the multi-view 2D representations in only about 3 minute in a coarse-to-fine manner. Our extensive evaluations demonstrate that our method achieves high-quality reconstruction results, robust generalization, and good efficiency compared to prior works. Code available at https://github.com/xxlong0/Wonder3D/tree/Wonder3D_Plus.

Self-supervised learning (SSL) has demonstrated remarkable success in 3D point cloud analysis, particularly through masked autoencoders (MAEs). However, existing MAE-based methods lack rotation invariance, leading to significant performance degradation when processing arbitrarily rotated point clouds in real-world scenarios. To address this limitation, we introduce Handcrafted Feature-Based Rotation-Invariant Masked Autoencoder (HFBRI-MAE), a novel framework that refines the MAE design with rotation-invariant handcrafted features to ensure stable feature learning across different orientations. By leveraging both rotation-invariant local and global features for token embedding and position embedding, HFBRI-MAE effectively eliminates rotational dependencies while preserving rich geometric structures. Additionally, we redefine the reconstruction target to a canonically aligned version of the input, mitigating rotational ambiguities. Extensive experiments on ModelNet40, ScanObjectNN, and ShapeNetPart demonstrate that HFBRI-MAE consistently outperforms existing methods in object classification, segmentation, and few-shot learning, highlighting its robustness and strong generalization ability in real-world 3D applications.

In recent years, the neural implicit surface has emerged as a powerful representation for multi-view surface reconstruction due to its simplicity and state-of-the-art performance. However, reconstructing smooth and detailed surfaces in indoor scenes from multi-view images presents unique challenges. Indoor scenes typically contain large texture-less regions, making the photometric loss unreliable for optimizing the implicit surface. Previous work utilizes monocular geometry priors to improve the reconstruction in indoor scenes. However, monocular priors often contain substantial errors in thin structure regions due to domain gaps and the inherent inconsistencies when derived independently from different views. This paper presents DebSDF to address these challenges, focusing on the utilization of uncertainty in monocular priors and the bias in SDF-based volume rendering. We propose an uncertainty modeling technique that associates larger uncertainties with larger errors in the monocular priors. High-uncertainty priors are then excluded from optimization to prevent bias. This uncertainty measure also informs an importance-guided ray sampling and adaptive smoothness regularization, enhancing the learning of fine structures. We further introduce a bias-aware signed distance function to density transformation that takes into account the curvature and the angle between the view direction and the SDF normals to reconstruct fine details better. Our approach has been validated through extensive experiments on several challenging datasets, demonstrating improved qualitative and quantitative results in reconstructing thin structures in indoor scenes, thereby outperforming previous work.

6D object pose estimation aims at determining an object's translation, rotation, and scale, typically from a single RGBD image. Recent advancements have expanded this estimation from instance-level to category-level, allowing models to generalize across unseen instances within the same category. However, this generalization is limited by the narrow range of categories covered by existing datasets, such as NOCS, which also tend to overlook common real-world challenges like occlusion. To tackle these challenges, we introduce Omni6D, a comprehensive RGBD dataset featuring a wide range of categories and varied backgrounds, elevating the task to a more realistic context. 1) The dataset comprises an extensive spectrum of 166 categories, 4688 instances adjusted to the canonical pose, and over 0.8 million captures, significantly broadening the scope for evaluation. 2) We introduce a symmetry-aware metric and conduct systematic benchmarks of existing algorithms on Omni6D, offering a thorough exploration of new challenges and insights. 3) Additionally, we propose an effective fine-tuning approach that adapts models from previous datasets to our extensive vocabulary setting. We believe this initiative will pave the way for new insights and substantial progress in both the industrial and academic fields, pushing forward the boundaries of general 6D pose estimation.

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant network, named QHNet, that achieves efficiency and equivariance. Our key advance lies at the innovative design of QHNet architecture, which not only obeys the underlying symmetries, but also enables the reduction of number of tensor products by 92\%. In addition, QHNet prevents the exponential growth of channel dimension when more atom types are involved. We perform experiments on MD17 datasets, including four molecular systems. Experimental results show that our QHNet can achieve comparable performance to the state of the art methods at a significantly faster speed. Besides, our QHNet consumes 50\% less memory due to its streamlined architecture. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)^{1-3} offer a computationally efficient alternative to density functional theory (DFT)^4 for PES modeling across the periodic table. However, their accuracy today is fundamentally constrained due to a reliance on DFT relaxation data.^{5,6} Here, we introduce MatPES, a foundational PES dataset comprising sim 400,000 structures carefully sampled from 281 million molecular dynamics snapshots that span 16 billion atomic environments. We demonstrate that UMLIPs trained on the modestly sized MatPES dataset can rival, or even outperform, prior models trained on much larger datasets across a broad range of equilibrium, near-equilibrium, and molecular dynamics property benchmarks. We also introduce the first high-fidelity PES dataset based on the revised regularized strongly constrained and appropriately normed (r^2SCAN) functional^7 with greatly improved descriptions of interatomic bonding. The open source MatPES initiative emphasizes the importance of data quality over quantity in materials science and enables broad community-driven advancements toward more reliable, generalizable, and efficient UMLIPs for large-scale materials discovery and design.

In this work, we introduce Wonder3D, a novel method for efficiently generating high-fidelity textured meshes from single-view images.Recent methods based on Score Distillation Sampling (SDS) have shown the potential to recover 3D geometry from 2D diffusion priors, but they typically suffer from time-consuming per-shape optimization and inconsistent geometry. In contrast, certain works directly produce 3D information via fast network inferences, but their results are often of low quality and lack geometric details. To holistically improve the quality, consistency, and efficiency of image-to-3D tasks, we propose a cross-domain diffusion model that generates multi-view normal maps and the corresponding color images. To ensure consistency, we employ a multi-view cross-domain attention mechanism that facilitates information exchange across views and modalities. Lastly, we introduce a geometry-aware normal fusion algorithm that extracts high-quality surfaces from the multi-view 2D representations. Our extensive evaluations demonstrate that our method achieves high-quality reconstruction results, robust generalization, and reasonably good efficiency compared to prior works.

Reconstructing detailed 3D scenes from single-view images remains a challenging task due to limitations in existing approaches, which primarily focus on geometric shape recovery, overlooking object appearances and fine shape details. To address these challenges, we propose a novel framework for simultaneous high-fidelity recovery of object shapes and textures from single-view images. Our approach utilizes the proposed Single-view neural implicit Shape and Radiance field (SSR) representations to leverage both explicit 3D shape supervision and volume rendering of color, depth, and surface normal images. To overcome shape-appearance ambiguity under partial observations, we introduce a two-stage learning curriculum incorporating both 3D and 2D supervisions. A distinctive feature of our framework is its ability to generate fine-grained textured meshes while seamlessly integrating rendering capabilities into the single-view 3D reconstruction model. This integration enables not only improved textured 3D object reconstruction by 27.7% and 11.6% on the 3D-FRONT and Pix3D datasets, respectively, but also supports the rendering of images from novel viewpoints. Beyond individual objects, our approach facilitates composing object-level representations into flexible scene representations, thereby enabling applications such as holistic scene understanding and 3D scene editing. We conduct extensive experiments to demonstrate the effectiveness of our method.

Decomposing 3D assets into material parts is a common task for artists, yet remains a highly manual process. In this work, we introduce Select Any Material (SAMa), a material selection approach for in-the-wild objects in arbitrary 3D representations. Building on SAM2's video prior, we construct a material-centric video dataset that extends it to the material domain. We propose an efficient way to lift the model's 2D predictions to 3D by projecting each view into an intermediary 3D point cloud using depth. Nearest-neighbor lookups between any 3D representation and this similarity point cloud allow us to efficiently reconstruct accurate selection masks over objects' surfaces that can be inspected from any view. Our method is multiview-consistent by design, alleviating the need for costly per-asset optimization, and performs optimization-free selection in seconds. SAMa outperforms several strong baselines in selection accuracy and multiview consistency and enables various compelling applications, such as replacing the diffuse-textured materials on a text-to-3D output with PBR materials or selecting and editing materials on NeRFs and 3DGS captures.

Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond lengths and angles, and (2) neglect the MOF-adsorbate interactions, which are critical for downstream applications. We introduce AtomMOF, a scalable flow-based model built on an all-atom Diffusion Transformer that maps 2D molecular graphs of building blocks and adsorbates directly to equilibrium 3D structures without imposing structural constraints. We further present scaling laws for porous crystal generation, indicating predictable performance gains with increased model capacity, and introduce Feynman-Kac steering guided by machine-learned interatomic potentials to improve geometric validity and sampling stability. On the (MOF-only) BW dataset, AtomMOF increases the match rate by 35.00% and reduces RMSD by 32.64%. On the ODAC25 dataset (MOF-adsorbate), AtomMOF is substantially more sample-efficient than grand canonical Monte Carlo in recovering adsorption configurations and can identify candidates with lower adsorption energies than the reference dataset. Code is available at https://github.com/nayoung10/AtomMOF.

Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no corresponding bond solution for the temporally generated atoms as their locations are generated without considering potential bonds. We define this problem as the atom-bond inconsistency problem and claim it is the main reason for current approaches to generating unrealistic 3D molecules. To overcome this problem, we propose a new diffusion model called MolDiff which can generate atoms and bonds simultaneously while still maintaining their consistency by explicitly modeling the dependence between their relationships. We evaluated the generation ability of our proposed model and the quality of the generated molecules using criteria related to both geometry and chemical properties. The empirical studies showed that our model outperforms previous approaches, achieving a three-fold improvement in success rate and generating molecules with significantly better quality.

3D shape completion methods typically assume scans are pre-aligned to a canonical frame. This leaks pose and scale cues that networks may exploit to memorize absolute positions rather than inferring intrinsic geometry. When such alignment is absent in real data, performance collapses. We argue that robust generalization demands architectural equivariance to the similarity group, SIM(3), so the model remains agnostic to pose and scale. Following this principle, we introduce the first SIM(3)-equivariant shape completion network, whose modular layers successively canonicalize features, reason over similarity-invariant geometry, and restore the original frame. Under a de-biased evaluation protocol that removes the hidden cues, our model outperforms both equivariant and augmentation baselines on the PCN benchmark. It also sets new cross-domain records on real driving and indoor scans, lowering minimal matching distance on KITTI by 17% and Chamfer distance ell1 on OmniObject3D by 14%. Perhaps surprisingly, ours under the stricter protocol still outperforms competitors under their biased settings. These results establish full SIM(3) equivariance as an effective route to truly generalizable shape completion. Project page: https://sime-completion.github.io.

Dynamic and static components in scenes often exhibit distinct properties, yet most 4D reconstruction methods treat them indiscriminately, leading to suboptimal performance in both cases. This work introduces SDD-4DGS, the first framework for static-dynamic decoupled 4D scene reconstruction based on Gaussian Splatting. Our approach is built upon a novel probabilistic dynamic perception coefficient that is naturally integrated into the Gaussian reconstruction pipeline, enabling adaptive separation of static and dynamic components. With carefully designed implementation strategies to realize this theoretical framework, our method effectively facilitates explicit learning of motion patterns for dynamic elements while maintaining geometric stability for static structures. Extensive experiments on five benchmark datasets demonstrate that SDD-4DGS consistently outperforms state-of-the-art methods in reconstruction fidelity, with enhanced detail restoration for static structures and precise modeling of dynamic motions. The code will be released.

Diffusion models have emerged as the new state-of-the-art generative model with high quality samples, with intriguing properties such as mode coverage and high flexibility. They have also been shown to be effective inverse problem solvers, acting as the prior of the distribution, while the information of the forward model can be granted at the sampling stage. Nonetheless, as the generative process remains in the same high dimensional (i.e. identical to data dimension) space, the models have not been extended to 3D inverse problems due to the extremely high memory and computational cost. In this paper, we combine the ideas from the conventional model-based iterative reconstruction with the modern diffusion models, which leads to a highly effective method for solving 3D medical image reconstruction tasks such as sparse-view tomography, limited angle tomography, compressed sensing MRI from pre-trained 2D diffusion models. In essence, we propose to augment the 2D diffusion prior with a model-based prior in the remaining direction at test time, such that one can achieve coherent reconstructions across all dimensions. Our method can be run in a single commodity GPU, and establishes the new state-of-the-art, showing that the proposed method can perform reconstructions of high fidelity and accuracy even in the most extreme cases (e.g. 2-view 3D tomography). We further reveal that the generalization capacity of the proposed method is surprisingly high, and can be used to reconstruct volumes that are entirely different from the training dataset.

Simultaneous understanding and 3D reconstruction plays an important role in developing end-to-end embodied intelligent systems. To achieve this, recent approaches resort to 2D-to-3D feature alignment paradigm, which leads to limited 3D understanding capability and potential semantic information loss. In light of this, we propose SIU3R, the first alignment-free framework for generalizable simultaneous understanding and 3D reconstruction from unposed images. Specifically, SIU3R bridges reconstruction and understanding tasks via pixel-aligned 3D representation, and unifies multiple understanding tasks into a set of unified learnable queries, enabling native 3D understanding without the need of alignment with 2D models. To encourage collaboration between the two tasks with shared representation, we further conduct in-depth analyses of their mutual benefits, and propose two lightweight modules to facilitate their interaction. Extensive experiments demonstrate that our method achieves state-of-the-art performance not only on the individual tasks of 3D reconstruction and understanding, but also on the task of simultaneous understanding and 3D reconstruction, highlighting the advantages of our alignment-free framework and the effectiveness of the mutual benefit designs.

Following the advent of NeRFs, 3D Gaussian Splatting (3D-GS) has paved the way to real-time neural rendering overcoming the computational burden of volumetric methods. Following the pioneering work of 3D-GS, several methods have attempted to achieve compressible and high-fidelity performance alternatives. However, by employing a geometry-agnostic optimization scheme, these methods neglect the inherent 3D structure of the scene, thereby restricting the expressivity and the quality of the representation, resulting in various floating points and artifacts. In this work, we propose a structure-aware Gaussian Splatting method (SAGS) that implicitly encodes the geometry of the scene, which reflects to state-of-the-art rendering performance and reduced storage requirements on benchmark novel-view synthesis datasets. SAGS is founded on a local-global graph representation that facilitates the learning of complex scenes and enforces meaningful point displacements that preserve the scene's geometry. Additionally, we introduce a lightweight version of SAGS, using a simple yet effective mid-point interpolation scheme, which showcases a compact representation of the scene with up to 24times size reduction without the reliance on any compression strategies. Extensive experiments across multiple benchmark datasets demonstrate the superiority of SAGS compared to state-of-the-art 3D-GS methods under both rendering quality and model size. Besides, we demonstrate that our structure-aware method can effectively mitigate floating artifacts and irregular distortions of previous methods while obtaining precise depth maps. Project page https://eververas.github.io/SAGS/.

The expressive power of Graph Neural Networks (GNNs) has been studied extensively through the Weisfeiler-Leman (WL) graph isomorphism test. However, standard GNNs and the WL framework are inapplicable for geometric graphs embedded in Euclidean space, such as biomolecules, materials, and other physical systems. In this work, we propose a geometric version of the WL test (GWL) for discriminating geometric graphs while respecting the underlying physical symmetries: permutations, rotation, reflection, and translation. We use GWL to characterise the expressive power of geometric GNNs that are invariant or equivariant to physical symmetries in terms of distinguishing geometric graphs. GWL unpacks how key design choices influence geometric GNN expressivity: (1) Invariant layers have limited expressivity as they cannot distinguish one-hop identical geometric graphs; (2) Equivariant layers distinguish a larger class of graphs by propagating geometric information beyond local neighbourhoods; (3) Higher order tensors and scalarisation enable maximally powerful geometric GNNs; and (4) GWL's discrimination-based perspective is equivalent to universal approximation. Synthetic experiments supplementing our results are available at https://github.com/chaitjo/geometric-gnn-dojo

Characterizing non-Markovian quantum dynamics is currently hindered by the self-inconsistency and high computational complexity of existing quantum comb tomography (QCT) methods. In this work, we propose a self-consistent framework that unifies the quantum comb, instrument set, and initial states into a single geometric entity, termed as the Comb-Instrument-State (CIS) set. We demonstrate that the CIS set naturally resides on a product Stiefel manifold, allowing the tomography problem to be solved via efficient unconstrained Riemannian optimization while automatically preserving physical constraints. Numerical simulations confirm that our approach is computationally scalable and robust against gate definition errors, significantly outperforming conventional isometry-based QCT methods. Our work indicates the potential to efficiently learn quantum comb with fewer computational resources.

Reconstructing dynamic 3D scenes from 2D images and generating diverse views over time is challenging due to scene complexity and temporal dynamics. Despite advancements in neural implicit models, limitations persist: (i) Inadequate Scene Structure: Existing methods struggle to reveal the spatial and temporal structure of dynamic scenes from directly learning the complex 6D plenoptic function. (ii) Scaling Deformation Modeling: Explicitly modeling scene element deformation becomes impractical for complex dynamics. To address these issues, we consider the spacetime as an entirety and propose to approximate the underlying spatio-temporal 4D volume of a dynamic scene by optimizing a collection of 4D primitives, with explicit geometry and appearance modeling. Learning to optimize the 4D primitives enables us to synthesize novel views at any desired time with our tailored rendering routine. Our model is conceptually simple, consisting of a 4D Gaussian parameterized by anisotropic ellipses that can rotate arbitrarily in space and time, as well as view-dependent and time-evolved appearance represented by the coefficient of 4D spherindrical harmonics. This approach offers simplicity, flexibility for variable-length video and end-to-end training, and efficient real-time rendering, making it suitable for capturing complex dynamic scene motions. Experiments across various benchmarks, including monocular and multi-view scenarios, demonstrate our 4DGS model's superior visual quality and efficiency.

Matrix-based optimizers have attracted growing interest for improving LLM training efficiency, with significant progress centered on orthogonalization/whitening based methods. While yielding substantial performance gains, a fundamental question arises: can we develop new paradigms beyond orthogonalization, pushing the efficiency frontier further? We present Adaptively Rotated Optimization (ARO, a new matrix optimization framework that treats gradient rotation as a first class design principle. ARO accelerates LLM training by performing normed steepest descent in a rotated coordinate system, where the rotation is determined by a novel norm-informed policy. This perspective yields update rules that go beyond existing orthogonalization and whitening optimizers, improving sample efficiency in practice. To make comparisons reliable, we propose a rigorously controlled benchmarking protocol that reduces confounding and bias. Under this protocol, ARO consistently outperforms AdamW (by 1.3 sim1.35times) and orthogonalization methods (by 1.1sim1.15times) in LLM pretraining at up to 8B activated parameters, and up to 8times overtrain budget, without evidence of diminishing returns. Finally, we discuss how ARO can be reformulated as a symmetry-aware optimizer grounded in rotational symmetries of residual streams, motivating advanced designs that enable computationally efficient exploitation of cross-layer/cross module couplings.

This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly operates on both continuous (atom coordinates) and categorical features (atom types). In addition, we provide a probabilistic analysis which admits likelihood computation of molecules using our model. Experimentally, the proposed method significantly outperforms previous 3D molecular generative methods regarding the quality of generated samples and efficiency at training time.

We present Symphony, an E(3)-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree E(3)-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models.

We present Wid3R, a feed-forward neural network for visual geometry reconstruction that supports wide field-of-view camera models. Prior methods typically assume that input images are rectified or captured with pinhole cameras, since both their architectures and training datasets are tailored to perspective images only. These assumptions limit their applicability in real-world scenarios that use fisheye or panoramic cameras and often require careful calibration and undistortion. In contrast, Wid3R is a generalizable multi-view 3D estimation method that can model wide field-of-view camera types. Our approach leverages a ray representation with spherical harmonics and a novel camera model token within the network, enabling distortion-aware 3D reconstruction. Furthermore, Wid3R is the first multi-view foundation model to support feed-forward 3D reconstruction directly from 360 imagery. It demonstrates strong zero-shot robustness and consistently outperforms prior methods, achieving improvements of up to +77.33 on Stanford2D3D.

With the advent of large-scale 3D datasets, feed-forward 3D generative models, such as the Large Reconstruction Model (LRM), have gained significant attention and achieved remarkable success. However, we observe that RGB images often lead to conflicting training objectives and lack the necessary clarity for geometry reconstruction. In this paper, we revisit the inductive biases associated with mesh reconstruction and introduce DiMeR, a novel disentangled dual-stream feed-forward model for sparse-view mesh reconstruction. The key idea is to disentangle both the input and framework into geometry and texture parts, thereby reducing the training difficulty for each part according to the Principle of Occam's Razor. Given that normal maps are strictly consistent with geometry and accurately capture surface variations, we utilize normal maps as exclusive input for the geometry branch to reduce the complexity between the network's input and output. Moreover, we improve the mesh extraction algorithm to introduce 3D ground truth supervision. As for texture branch, we use RGB images as input to obtain the textured mesh. Overall, DiMeR demonstrates robust capabilities across various tasks, including sparse-view reconstruction, single-image-to-3D, and text-to-3D. Numerous experiments show that DiMeR significantly outperforms previous methods, achieving over 30% improvement in Chamfer Distance on the GSO and OmniObject3D dataset.

The research fields of parametric face models and 3D face reconstruction have been extensively studied. However, a critical question remains unanswered: how to tailor the face model for specific reconstruction settings. We argue that reconstruction with multi-view uncalibrated images demands a new model with stronger capacity. Our study shifts attention from data-dependent 3D Morphable Models (3DMM) to an understudied human-designed skinning model. We propose Adaptive Skinning Model (ASM), which redefines the skinning model with more compact and fully tunable parameters. With extensive experiments, we demonstrate that ASM achieves significantly improved capacity than 3DMM, with the additional advantage of model size and easy implementation for new topology. We achieve state-of-the-art performance with ASM for multi-view reconstruction on the Florence MICC Coop benchmark. Our quantitative analysis demonstrates the importance of a high-capacity model for fully exploiting abundant information from multi-view input in reconstruction. Furthermore, our model with physical-semantic parameters can be directly utilized for real-world applications, such as in-game avatar creation. As a result, our work opens up new research directions for the parametric face models and facilitates future research on multi-view reconstruction.

Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current MLPs struggle with uncertainty quantification, limiting their reliability for active learning, calibration, and out-of-distribution (OOD) detection. We address these challenges by developing Bayesian E(3) equivariant MLPs with iterative restratification of many-body message passing. Our approach introduces the joint energy-force negative log-likelihood (NLL_JEF) loss function, which explicitly models uncertainty in both energies and interatomic forces, yielding superior accuracy compared to conventional NLL losses. We systematically benchmark multiple Bayesian approaches, including deep ensembles with mean-variance estimation, stochastic weight averaging Gaussian, improved variational online Newton, and laplace approximation by evaluating their performance on uncertainty prediction, OOD detection, calibration, and active learning tasks. We further demonstrate that NLL_JEF facilitates efficient active learning by quantifying energy and force uncertainties. Using Bayesian active learning by disagreement (BALD), our framework outperforms random sampling and energy-uncertainty-based sampling. Our results demonstrate that Bayesian MLPs achieve competitive accuracy with state-of-the-art models while enabling uncertainty-guided active learning, OOD detection, and energy/forces calibration. This work establishes Bayesian equivariant neural networks as a powerful framework for developing uncertainty-aware MLPs for atomistic simulations at scale.

Design of neural networks that incorporate symmetry is crucial for geometric deep learning. Central to this effort is the development of invariant and equivariant operations. This works presents a systematic method for constructing valid invariant and equivariant operations. It can handle inputs and outputs in the form of Cartesian tensors with different rank, as well as spherical tensors with different types. In addition, our method features a graphical representation utilizing the symmetric tensor network, which simplifies both the proofs and constructions related to invariant and equivariant functions. We also apply this approach to design the equivariant interaction message for the geometry graph neural network, and equivariant machine learning model to learn the constitutive law of materials.

Single image 3D reconstruction is an important but challenging task that requires extensive knowledge of our natural world. Many existing methods solve this problem by optimizing a neural radiance field under the guidance of 2D diffusion models but suffer from lengthy optimization time, 3D inconsistency results, and poor geometry. In this work, we propose a novel method that takes a single image of any object as input and generates a full 360-degree 3D textured mesh in a single feed-forward pass. Given a single image, we first use a view-conditioned 2D diffusion model, Zero123, to generate multi-view images for the input view, and then aim to lift them up to 3D space. Since traditional reconstruction methods struggle with inconsistent multi-view predictions, we build our 3D reconstruction module upon an SDF-based generalizable neural surface reconstruction method and propose several critical training strategies to enable the reconstruction of 360-degree meshes. Without costly optimizations, our method reconstructs 3D shapes in significantly less time than existing methods. Moreover, our method favors better geometry, generates more 3D consistent results, and adheres more closely to the input image. We evaluate our approach on both synthetic data and in-the-wild images and demonstrate its superiority in terms of both mesh quality and runtime. In addition, our approach can seamlessly support the text-to-3D task by integrating with off-the-shelf text-to-image diffusion models.

Advancements in 3D scene reconstruction have transformed 2D images from the real world into 3D models, producing realistic 3D results from hundreds of input photos. Despite great success in dense-view reconstruction scenarios, rendering a detailed scene from insufficient captured views is still an ill-posed optimization problem, often resulting in artifacts and distortions in unseen areas. In this paper, we propose ReconX, a novel 3D scene reconstruction paradigm that reframes the ambiguous reconstruction challenge as a temporal generation task. The key insight is to unleash the strong generative prior of large pre-trained video diffusion models for sparse-view reconstruction. However, 3D view consistency struggles to be accurately preserved in directly generated video frames from pre-trained models. To address this, given limited input views, the proposed ReconX first constructs a global point cloud and encodes it into a contextual space as the 3D structure condition. Guided by the condition, the video diffusion model then synthesizes video frames that are both detail-preserved and exhibit a high degree of 3D consistency, ensuring the coherence of the scene from various perspectives. Finally, we recover the 3D scene from the generated video through a confidence-aware 3D Gaussian Splatting optimization scheme. Extensive experiments on various real-world datasets show the superiority of our ReconX over state-of-the-art methods in terms of quality and generalizability.

In this work, we introduce Unique3D, a novel image-to-3D framework for efficiently generating high-quality 3D meshes from single-view images, featuring state-of-the-art generation fidelity and strong generalizability. Previous methods based on Score Distillation Sampling (SDS) can produce diversified 3D results by distilling 3D knowledge from large 2D diffusion models, but they usually suffer from long per-case optimization time with inconsistent issues. Recent works address the problem and generate better 3D results either by finetuning a multi-view diffusion model or training a fast feed-forward model. However, they still lack intricate textures and complex geometries due to inconsistency and limited generated resolution. To simultaneously achieve high fidelity, consistency, and efficiency in single image-to-3D, we propose a novel framework Unique3D that includes a multi-view diffusion model with a corresponding normal diffusion model to generate multi-view images with their normal maps, a multi-level upscale process to progressively improve the resolution of generated orthographic multi-views, as well as an instant and consistent mesh reconstruction algorithm called ISOMER, which fully integrates the color and geometric priors into mesh results. Extensive experiments demonstrate that our Unique3D significantly outperforms other image-to-3D baselines in terms of geometric and textural details.

SAM3D enables scalable, open-world 3D reconstruction from complex scenes, yet its deployment is hindered by prohibitive inference latency. In this work, we conduct the first systematic investigation into its inference dynamics, revealing that generic acceleration strategies are brittle in this context. We demonstrate that these failures stem from neglecting the pipeline's inherent multi-level heterogeneity: the kinematic distinctiveness between shape and layout, the intrinsic sparsity of texture refinement, and the spectral variance across geometries. To address this, we present Fast-SAM3D, a training-free framework that dynamically aligns computation with instantaneous generation complexity. Our approach integrates three heterogeneity-aware mechanisms: (1) Modality-Aware Step Caching to decouple structural evolution from sensitive layout updates; (2) Joint Spatiotemporal Token Carving to concentrate refinement on high-entropy regions; and (3) Spectral-Aware Token Aggregation to adapt decoding resolution. Extensive experiments demonstrate that Fast-SAM3D delivers up to 2.67times end-to-end speedup with negligible fidelity loss, establishing a new Pareto frontier for efficient single-view 3D generation. Our code is released in https://github.com/wlfeng0509/Fast-SAM3D.

Accurate reconstruction of both the geometric and topological details of a 3D object from a single 2D image embodies a fundamental challenge in computer vision. Existing explicit/implicit solutions to this problem struggle to recover self-occluded geometry and/or faithfully reconstruct topological shape structures. To resolve this dilemma, we introduce LIST, a novel neural architecture that leverages local and global image features to accurately reconstruct the geometric and topological structure of a 3D object from a single image. We utilize global 2D features to predict a coarse shape of the target object and then use it as a base for higher-resolution reconstruction. By leveraging both local 2D features from the image and 3D features from the coarse prediction, we can predict the signed distance between an arbitrary point and the target surface via an implicit predictor with great accuracy. Furthermore, our model does not require camera estimation or pixel alignment. It provides an uninfluenced reconstruction from the input-view direction. Through qualitative and quantitative analysis, we show the superiority of our model in reconstructing 3D objects from both synthetic and real-world images against the state of the art.

Learning rotation-invariant distinctive features is a fundamental requirement for point cloud registration. Existing methods often use rotation-sensitive networks to extract features, while employing rotation augmentation to learn an approximate invariant mapping rudely. This makes networks fragile to rotations, overweight, and hinders the distinctiveness of features. To tackle these problems, we propose a novel position-aware rotation-equivariant network, for efficient, light-weighted, and robust registration. The network can provide a strong model inductive bias to learn rotation-equivariant/invariant features, thus addressing the aforementioned limitations. To further improve the distinctiveness of descriptors, we propose a position-aware convolution, which can better learn spatial information of local structures. Moreover, we also propose a feature-based hypothesis proposer. It leverages rotation-equivariant features that encode fine-grained structure orientations to generate reliable model hypotheses. Each correspondence can generate a hypothesis, thus it is more efficient than classic estimators that require multiple reliable correspondences. Accordingly, a contrastive rotation loss is presented to enhance the robustness of rotation-equivariant features against data degradation. Extensive experiments on indoor and outdoor datasets demonstrate that our method significantly outperforms the SOTA methods in terms of registration recall while being lightweight and keeping a fast speed. Moreover, experiments on rotated datasets demonstrate its robustness against rotation variations. Code is available at https://github.com/yaorz97/PARENet.

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to generate hypothetical MOFs by combining molecular building blocks in accordance with known network topologies. However, the ability of these methods to identify top-performing MOFs is often hindered by the limited diversity of the resulting chemical space. In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion model to respect the permutational and roto-translational symmetries. We comprehensively evaluate our model's capability to generate valid and novel MOF structures and its effectiveness in designing outstanding MOF materials for carbon capture applications with molecular simulations.

Despite advances in physics-based 3D motion synthesis, current methods face key limitations: reliance on pre-reconstructed 3D Gaussian Splatting (3DGS) built from dense multi-view images with time-consuming per-scene optimization; physics integration via either inflexible, hand-specified attributes or unstable, optimization-heavy guidance from video models using Score Distillation Sampling (SDS); and naive concatenation of prebuilt 3DGS with physics modules, which ignores physical information embedded in appearance and yields suboptimal performance. To address these issues, we propose PhysGM, a feed-forward framework that jointly predicts 3D Gaussian representation and physical properties from a single image, enabling immediate simulation and high-fidelity 4D rendering. Unlike slow appearance-agnostic optimization methods, we first pre-train a physics-aware reconstruction model that directly infers both Gaussian and physical parameters. We further refine the model with Direct Preference Optimization (DPO), aligning simulations with the physically plausible reference videos and avoiding the high-cost SDS optimization. To address the absence of a supporting dataset for this task, we propose PhysAssets, a dataset of 50K+ 3D assets annotated with physical properties and corresponding reference videos. Experiments show that PhysGM produces high-fidelity 4D simulations from a single image in one minute, achieving a significant speedup over prior work while delivering realistic renderings.Our project page is at:https://hihixiaolv.github.io/PhysGM.github.io/

Our paper presents My3DGen, a practical system for creating a personalized and lightweight 3D generative prior using as few as 10 images. My3DGen can reconstruct multi-view consistent images from an input test image, and generate novel appearances by interpolating between any two images of the same individual. While recent studies have demonstrated the effectiveness of personalized generative priors in producing high-quality 2D portrait reconstructions and syntheses, to the best of our knowledge, we are the first to develop a personalized 3D generative prior. Instead of fine-tuning a large pre-trained generative model with millions of parameters to achieve personalization, we propose a parameter-efficient approach. Our method involves utilizing a pre-trained model with fixed weights as a generic prior, while training a separate personalized prior through low-rank decomposition of the weights in each convolution and fully connected layer. However, parameter-efficient few-shot fine-tuning on its own often leads to overfitting. To address this, we introduce a regularization technique based on symmetry of human faces. This regularization enforces that novel view renderings of a training sample, rendered from symmetric poses, exhibit the same identity. By incorporating this symmetry prior, we enhance the quality of reconstruction and synthesis, particularly for non-frontal (profile) faces. Our final system combines low-rank fine-tuning with symmetry regularization and significantly surpasses the performance of pre-trained models, e.g. EG3D. It introduces only approximately 0.6 million additional parameters per identity compared to 31 million for full finetuning of the original model. As a result, our system achieves a 50-fold reduction in model size without sacrificing the quality of the generated 3D faces. Code will be available at our project page: https://luchaoqi.github.io/my3dgen.

We present iFusion, a novel 3D object reconstruction framework that requires only two views with unknown camera poses. While single-view reconstruction yields visually appealing results, it can deviate significantly from the actual object, especially on unseen sides. Additional views improve reconstruction fidelity but necessitate known camera poses. However, assuming the availability of pose may be unrealistic, and existing pose estimators fail in sparse view scenarios. To address this, we harness a pre-trained novel view synthesis diffusion model, which embeds implicit knowledge about the geometry and appearance of diverse objects. Our strategy unfolds in three steps: (1) We invert the diffusion model for camera pose estimation instead of synthesizing novel views. (2) The diffusion model is fine-tuned using provided views and estimated poses, turned into a novel view synthesizer tailored for the target object. (3) Leveraging registered views and the fine-tuned diffusion model, we reconstruct the 3D object. Experiments demonstrate strong performance in both pose estimation and novel view synthesis. Moreover, iFusion seamlessly integrates with various reconstruction methods and enhances them.

Gaussian Splatting (GS) has demonstrated impressive quality and efficiency in novel view synthesis. However, shape extraction from Gaussian primitives remains an open problem. Due to inadequate geometry parameterization and approximation, existing shape reconstruction methods suffer from poor multi-view consistency and are sensitive to floaters. In this paper, we present a rigorous theoretical derivation that establishes Gaussian primitives as a specific type of stochastic solids. This theoretical framework provides a principled foundation for Geometry-Grounded Gaussian Splatting by enabling the direct treatment of Gaussian primitives as explicit geometric representations. Using the volumetric nature of stochastic solids, our method efficiently renders high-quality depth maps for fine-grained geometry extraction. Experiments show that our method achieves the best shape reconstruction results among all Gaussian Splatting-based methods on public datasets.

Robot design aims at learning to create robots that can be easily controlled and perform tasks efficiently. Previous works on robot design have proven its ability to generate robots for various tasks. However, these works searched the robots directly from the vast design space and ignored common structures, resulting in abnormal robots and poor performance. To tackle this problem, we propose a Symmetry-Aware Robot Design (SARD) framework that exploits the structure of the design space by incorporating symmetry searching into the robot design process. Specifically, we represent symmetries with the subgroups of the dihedral group and search for the optimal symmetry in structured subgroups. Then robots are designed under the searched symmetry. In this way, SARD can design efficient symmetric robots while covering the original design space, which is theoretically analyzed. We further empirically evaluate SARD on various tasks, and the results show its superior efficiency and generalizability.

In this report, we introduce UltraShape 1.0, a scalable 3D diffusion framework for high-fidelity 3D geometry generation. The proposed approach adopts a two-stage generation pipeline: a coarse global structure is first synthesized and then refined to produce detailed, high-quality geometry. To support reliable 3D generation, we develop a comprehensive data processing pipeline that includes a novel watertight processing method and high-quality data filtering. This pipeline improves the geometric quality of publicly available 3D datasets by removing low-quality samples, filling holes, and thickening thin structures, while preserving fine-grained geometric details. To enable fine-grained geometry refinement, we decouple spatial localization from geometric detail synthesis in the diffusion process. We achieve this by performing voxel-based refinement at fixed spatial locations, where voxel queries derived from coarse geometry provide explicit positional anchors encoded via RoPE, allowing the diffusion model to focus on synthesizing local geometric details within a reduced, structured solution space. Our model is trained exclusively on publicly available 3D datasets, achieving strong geometric quality despite limited training resources. Extensive evaluations demonstrate that UltraShape 1.0 performs competitively with existing open-source methods in both data processing quality and geometry generation. All code and trained models will be released to support future research.

We view the reconstruction of CAD models in the boundary representation (B-Rep) as the detection of geometric primitives of different orders, i.e. vertices, edges and surface patches, and the correspondence of primitives, which are holistically modeled as a chain complex, and show that by modeling such comprehensive structures more complete and regularized reconstructions can be achieved. We solve the complex generation problem in two steps. First, we propose a novel neural framework that consists of a sparse CNN encoder for input point cloud processing and a tri-path transformer decoder for generating geometric primitives and their mutual relationships with estimated probabilities. Second, given the probabilistic structure predicted by the neural network, we recover a definite B-Rep chain complex by solving a global optimization maximizing the likelihood under structural validness constraints and applying geometric refinements. Extensive tests on large scale CAD datasets demonstrate that the modeling of B-Rep chain complex structure enables more accurate detection for learning and more constrained reconstruction for optimization, leading to structurally more faithful and complete CAD B-Rep models than previous results.

Symmetry is one of the most fundamental geometric cues in computer vision, and detecting it has been an ongoing challenge. With the recent advances in vision-language models,~i.e., CLIP, we investigate whether a pre-trained CLIP model can aid symmetry detection by leveraging the additional symmetry cues found in the natural image descriptions. We propose CLIPSym, which leverages CLIP's image and language encoders and a rotation-equivariant decoder based on a hybrid of Transformer and G-Convolution to detect rotation and reflection symmetries. To fully utilize CLIP's language encoder, we have developed a novel prompting technique called Semantic-Aware Prompt Grouping (SAPG), which aggregates a diverse set of frequent object-based prompts to better integrate the semantic cues for symmetry detection. Empirically, we show that CLIPSym outperforms the current state-of-the-art on three standard symmetry detection datasets (DENDI, SDRW, and LDRS). Finally, we conduct detailed ablations verifying the benefits of CLIP's pre-training, the proposed equivariant decoder, and the SAPG technique. The code is available at https://github.com/timyoung2333/CLIPSym.

Perceiving 3D structures from RGB images based on CAD model primitives can enable an effective, efficient 3D object-based representation of scenes. However, current approaches rely on supervision from expensive annotations of CAD models associated with real images, and encounter challenges due to the inherent ambiguities in the task -- both in depth-scale ambiguity in monocular perception, as well as inexact matches of CAD database models to real observations. We thus propose DiffCAD, the first weakly-supervised probabilistic approach to CAD retrieval and alignment from an RGB image. We formulate this as a conditional generative task, leveraging diffusion to learn implicit probabilistic models capturing the shape, pose, and scale of CAD objects in an image. This enables multi-hypothesis generation of different plausible CAD reconstructions, requiring only a few hypotheses to characterize ambiguities in depth/scale and inexact shape matches. Our approach is trained only on synthetic data, leveraging monocular depth and mask estimates to enable robust zero-shot adaptation to various real target domains. Despite being trained solely on synthetic data, our multi-hypothesis approach can even surpass the supervised state-of-the-art on the Scan2CAD dataset by 5.9% with 8 hypotheses.

3D Gaussian Splatting (3DGS) is a powerful and computationally efficient representation for 3D reconstruction. Despite its strengths, 3DGS often produces floating artifacts, which are erroneous structures detached from the actual geometry and significantly degrade visual fidelity. The underlying mechanisms causing these artifacts, particularly in low-quality initialization scenarios, have not been fully explored. In this paper, we investigate the origins of floating artifacts from a frequency-domain perspective and identify under-optimized Gaussians as the primary source. Based on our analysis, we propose Eliminating-Floating-Artifacts Gaussian Splatting (EFA-GS), which selectively expands under-optimized Gaussians to prioritize accurate low-frequency learning. Additionally, we introduce complementary depth-based and scale-based strategies to dynamically refine Gaussian expansion, effectively mitigating detail erosion. Extensive experiments on both synthetic and real-world datasets demonstrate that EFA-GS substantially reduces floating artifacts while preserving high-frequency details, achieving an improvement of 1.68 dB in PSNR over baseline method on our RWLQ dataset. Furthermore, we validate the effectiveness of our approach in downstream 3D editing tasks. We provide our implementation in https://jcwang-gh.github.io/EFA-GS.

Reinterpretable cameras are defined by their post-processing capabilities that exceed traditional imaging. We present "SoDaCam" that provides reinterpretable cameras at the granularity of photons, from photon-cubes acquired by single-photon devices. Photon-cubes represent the spatio-temporal detections of photons as a sequence of binary frames, at frame-rates as high as 100 kHz. We show that simple transformations of the photon-cube, or photon-cube projections, provide the functionality of numerous imaging systems including: exposure bracketing, flutter shutter cameras, video compressive systems, event cameras, and even cameras that move during exposure. Our photon-cube projections offer the flexibility of being software-defined constructs that are only limited by what is computable, and shot-noise. We exploit this flexibility to provide new capabilities for the emulated cameras. As an added benefit, our projections provide camera-dependent compression of photon-cubes, which we demonstrate using an implementation of our projections on a novel compute architecture that is designed for single-photon imaging.

Graph neural networks have recently achieved great successes in predicting quantum mechanical properties of molecules. These models represent a molecule as a graph using only the distance between atoms (nodes). They do not, however, consider the spatial direction from one atom to another, despite directional information playing a central role in empirical potentials for molecules, e.g. in angular potentials. To alleviate this limitation we propose directional message passing, in which we embed the messages passed between atoms instead of the atoms themselves. Each message is associated with a direction in coordinate space. These directional message embeddings are rotationally equivariant since the associated directions rotate with the molecule. We propose a message passing scheme analogous to belief propagation, which uses the directional information by transforming messages based on the angle between them. Additionally, we use spherical Bessel functions and spherical harmonics to construct theoretically well-founded, orthogonal representations that achieve better performance than the currently prevalent Gaussian radial basis representations while using fewer than 1/4 of the parameters. We leverage these innovations to construct the directional message passing neural network (DimeNet). DimeNet outperforms previous GNNs on average by 76% on MD17 and by 31% on QM9. Our implementation is available online.

We present AnyCalib, a method for calibrating the intrinsic parameters of a camera from a single in-the-wild image, that is agnostic to the camera model. Current methods are predominantly tailored to specific camera models and/or require extrinsic cues, such as the direction of gravity, to be visible in the image. In contrast, we argue that the perspective and distortion cues inherent in images are sufficient for model-agnostic camera calibration. To demonstrate this, we frame the calibration process as the regression of the rays corresponding to each pixel. We show, for the first time, that this intermediate representation allows for a closed-form recovery of the intrinsics for a wide range of camera models, including but not limited to: pinhole, Brown-Conrady and Kannala-Brandt. Our approach also applies to edited -- cropped and stretched -- images. Experimentally, we demonstrate that AnyCalib consistently outperforms alternative methods, including 3D foundation models, despite being trained on orders of magnitude less data. Code is available at https://github.com/javrtg/AnyCalib.

We present LRM-Zero, a Large Reconstruction Model (LRM) trained entirely on synthesized 3D data, achieving high-quality sparse-view 3D reconstruction. The core of LRM-Zero is our procedural 3D dataset, Zeroverse, which is automatically synthesized from simple primitive shapes with random texturing and augmentations (e.g., height fields, boolean differences, and wireframes). Unlike previous 3D datasets (e.g., Objaverse) which are often captured or crafted by humans to approximate real 3D data, Zeroverse completely ignores realistic global semantics but is rich in complex geometric and texture details that are locally similar to or even more intricate than real objects. We demonstrate that our LRM-Zero, trained with our fully synthesized Zeroverse, can achieve high visual quality in the reconstruction of real-world objects, competitive with models trained on Objaverse. We also analyze several critical design choices of Zeroverse that contribute to LRM-Zero's capability and training stability. Our work demonstrates that 3D reconstruction, one of the core tasks in 3D vision, can potentially be addressed without the semantics of real-world objects. The Zeroverse's procedural synthesis code and interactive visualization are available at: https://desaixie.github.io/lrm-zero/.

Recovering high-quality 3D scenes from a single RGB image is a challenging task in computer graphics. Current methods often struggle with domain-specific limitations or low-quality object generation. To address these, we propose CAST (Component-Aligned 3D Scene Reconstruction from a Single RGB Image), a novel method for 3D scene reconstruction and recovery. CAST starts by extracting object-level 2D segmentation and relative depth information from the input image, followed by using a GPT-based model to analyze inter-object spatial relationships. This enables the understanding of how objects relate to each other within the scene, ensuring more coherent reconstruction. CAST then employs an occlusion-aware large-scale 3D generation model to independently generate each object's full geometry, using MAE and point cloud conditioning to mitigate the effects of occlusions and partial object information, ensuring accurate alignment with the source image's geometry and texture. To align each object with the scene, the alignment generation model computes the necessary transformations, allowing the generated meshes to be accurately placed and integrated into the scene's point cloud. Finally, CAST incorporates a physics-aware correction step that leverages a fine-grained relation graph to generate a constraint graph. This graph guides the optimization of object poses, ensuring physical consistency and spatial coherence. By utilizing Signed Distance Fields (SDF), the model effectively addresses issues such as occlusions, object penetration, and floating objects, ensuring that the generated scene accurately reflects real-world physical interactions. CAST can be leveraged in robotics, enabling efficient real-to-simulation workflows and providing realistic, scalable simulation environments for robotic systems.

We propose a Pose-Free Large Reconstruction Model (PF-LRM) for reconstructing a 3D object from a few unposed images even with little visual overlap, while simultaneously estimating the relative camera poses in ~1.3 seconds on a single A100 GPU. PF-LRM is a highly scalable method utilizing the self-attention blocks to exchange information between 3D object tokens and 2D image tokens; we predict a coarse point cloud for each view, and then use a differentiable Perspective-n-Point (PnP) solver to obtain camera poses. When trained on a huge amount of multi-view posed data of ~1M objects, PF-LRM shows strong cross-dataset generalization ability, and outperforms baseline methods by a large margin in terms of pose prediction accuracy and 3D reconstruction quality on various unseen evaluation datasets. We also demonstrate our model's applicability in downstream text/image-to-3D task with fast feed-forward inference. Our project website is at: https://totoro97.github.io/pf-lrm .

Recent advances in deep learning such as neural radiance fields and implicit neural representations have significantly propelled the field of 3D reconstruction. However, accurately reconstructing objects with complex optical properties, such as metals and glass, remains a formidable challenge due to their unique specular and light-transmission characteristics. To facilitate the development of solutions to these challenges, we introduce the OpenMaterial dataset, comprising 1001 objects made of 295 distinct materials-including conductors, dielectrics, plastics, and their roughened variants- and captured under 723 diverse lighting conditions. To this end, we utilized physics-based rendering with laboratory-measured Indices of Refraction (IOR) and generated high-fidelity multiview images that closely replicate real-world objects. OpenMaterial provides comprehensive annotations, including 3D shape, material type, camera pose, depth, and object mask. It stands as the first large-scale dataset enabling quantitative evaluations of existing algorithms on objects with diverse and challenging materials, thereby paving the way for the development of 3D reconstruction algorithms capable of handling complex material properties.

Articulated objects are common in the real world, yet modeling their structure and motion remains a challenging task for 3D reconstruction methods. In this work, we introduce Part^{2}GS, a novel framework for modeling articulated digital twins of multi-part objects with high-fidelity geometry and physically consistent articulation. Part^{2}GS leverages a part-aware 3D Gaussian representation that encodes articulated components with learnable attributes, enabling structured, disentangled transformations that preserve high-fidelity geometry. To ensure physically consistent motion, we propose a motion-aware canonical representation guided by physics-based constraints, including contact enforcement, velocity consistency, and vector-field alignment. Furthermore, we introduce a field of repel points to prevent part collisions and maintain stable articulation paths, significantly improving motion coherence over baselines. Extensive evaluations on both synthetic and real-world datasets show that Part^{2}GS consistently outperforms state-of-the-art methods by up to 10times in Chamfer Distance for movable parts.

Despite having tremendous progress in image-to-3D generation, existing methods still struggle to produce multi-view consistent images with high-resolution textures in detail, especially in the paradigm of 2D diffusion that lacks 3D awareness. In this work, we present High-resolution Image-to-3D model (Hi3D), a new video diffusion based paradigm that redefines a single image to multi-view images as 3D-aware sequential image generation (i.e., orbital video generation). This methodology delves into the underlying temporal consistency knowledge in video diffusion model that generalizes well to geometry consistency across multiple views in 3D generation. Technically, Hi3D first empowers the pre-trained video diffusion model with 3D-aware prior (camera pose condition), yielding multi-view images with low-resolution texture details. A 3D-aware video-to-video refiner is learnt to further scale up the multi-view images with high-resolution texture details. Such high-resolution multi-view images are further augmented with novel views through 3D Gaussian Splatting, which are finally leveraged to obtain high-fidelity meshes via 3D reconstruction. Extensive experiments on both novel view synthesis and single view reconstruction demonstrate that our Hi3D manages to produce superior multi-view consistency images with highly-detailed textures. Source code and data are available at https://github.com/yanghb22-fdu/Hi3D-Official.

Faithfully reconstructing textured shapes and physical properties from videos presents an intriguing yet challenging problem. Significant efforts have been dedicated to advancing such a system identification problem in this area. Previous methods often rely on heavy optimization pipelines with a differentiable simulator and renderer to estimate physical parameters. However, these approaches frequently necessitate extensive hyperparameter tuning for each scene and involve a costly optimization process, which limits both their practicality and generalizability. In this work, we propose a novel framework, Vid2Sim, a generalizable video-based approach for recovering geometry and physical properties through a mesh-free reduced simulation based on Linear Blend Skinning (LBS), offering high computational efficiency and versatile representation capability. Specifically, Vid2Sim first reconstructs the observed configuration of the physical system from video using a feed-forward neural network trained to capture physical world knowledge. A lightweight optimization pipeline then refines the estimated appearance, geometry, and physical properties to closely align with video observations within just a few minutes. Additionally, after the reconstruction, Vid2Sim enables high-quality, mesh-free simulation with high efficiency. Extensive experiments demonstrate that our method achieves superior accuracy and efficiency in reconstructing geometry and physical properties from video data.

With the rapidly increasing demand for oriented object detection, e.g. in autonomous driving and remote sensing, the recently proposed paradigm involving weakly-supervised detector H2RBox for learning rotated box (RBox) from the more readily-available horizontal box (HBox) has shown promise. This paper presents H2RBox-v2, to further bridge the gap between HBox-supervised and RBox-supervised oriented object detection. Specifically, we propose to leverage the reflection symmetry via flip and rotate consistencies, using a weakly-supervised network branch similar to H2RBox, together with a novel self-supervised branch that learns orientations from the symmetry inherent in visual objects. The detector is further stabilized and enhanced by practical techniques to cope with peripheral issues e.g. angular periodicity. To our best knowledge, H2RBox-v2 is the first symmetry-aware self-supervised paradigm for oriented object detection. In particular, our method shows less susceptibility to low-quality annotation and insufficient training data compared to H2RBox. Specifically, H2RBox-v2 achieves very close performance to a rotation annotation trained counterpart -- Rotated FCOS: 1) DOTA-v1.0/1.5/2.0: 72.31%/64.76%/50.33% vs. 72.44%/64.53%/51.77%; 2) HRSC: 89.66% vs. 88.99%; 3) FAIR1M: 42.27% vs. 41.25%.

Digitizing the physical world into accurate simulation-ready virtual environments offers significant opportunities in a variety of fields such as augmented and virtual reality, gaming, and robotics. However, current 3D reconstruction and scene-understanding methods commonly fall short in one or more critical aspects, such as geometry completeness, object interactivity, physical plausibility, photorealistic rendering, or realistic physical properties for reliable dynamic simulation. To address these limitations, we introduce HoloScene, a novel interactive 3D reconstruction framework that simultaneously achieves these requirements. HoloScene leverages a comprehensive interactive scene-graph representation, encoding object geometry, appearance, and physical properties alongside hierarchical and inter-object relationships. Reconstruction is formulated as an energy-based optimization problem, integrating observational data, physical constraints, and generative priors into a unified, coherent objective. Optimization is efficiently performed via a hybrid approach combining sampling-based exploration with gradient-based refinement. The resulting digital twins exhibit complete and precise geometry, physical stability, and realistic rendering from novel viewpoints. Evaluations conducted on multiple benchmark datasets demonstrate superior performance, while practical use-cases in interactive gaming and real-time digital-twin manipulation illustrate HoloScene's broad applicability and effectiveness. Project page: https://xiahongchi.github.io/HoloScene.

Molecular dynamics (MD) simulations play a crucial role in scientific research. Yet their computational cost often limits the timescales and system sizes that can be explored. Most data-driven efforts have been focused on reducing the computational cost of accurate interatomic forces required for solving the equations of motion. Despite their success, however, these machine learning interatomic potentials (MLIPs) are still bound to small time-steps. In this work, we introduce TrajCast, a transferable and data-efficient framework based on autoregressive equivariant message passing networks that directly updates atomic positions and velocities lifting the constraints imposed by traditional numerical integration. We benchmark our framework across various systems, including a small molecule, crystalline material, and bulk liquid, demonstrating excellent agreement with reference MD simulations for structural, dynamical, and energetic properties. Depending on the system, TrajCast allows for forecast intervals up to 30times larger than traditional MD time-steps, generating over 15 ns of trajectory data per day for a solid with more than 4,000 atoms. By enabling efficient large-scale simulations over extended timescales, TrajCast can accelerate materials discovery and explore physical phenomena beyond the reach of traditional simulations and experiments. An open-source implementation of TrajCast is accessible under https://github.com/IBM/trajcast.

Recent works on text-to-3d generation show that using only 2D diffusion supervision for 3D generation tends to produce results with inconsistent appearances (e.g., faces on the back view) and inaccurate shapes (e.g., animals with extra legs). Existing methods mainly address this issue by retraining diffusion models with images rendered from 3D data to ensure multi-view consistency while struggling to balance 2D generation quality with 3D consistency. In this paper, we present a new framework Sculpt3D that equips the current pipeline with explicit injection of 3D priors from retrieved reference objects without re-training the 2D diffusion model. Specifically, we demonstrate that high-quality and diverse 3D geometry can be guaranteed by keypoints supervision through a sparse ray sampling approach. Moreover, to ensure accurate appearances of different views, we further modulate the output of the 2D diffusion model to the correct patterns of the template views without altering the generated object's style. These two decoupled designs effectively harness 3D information from reference objects to generate 3D objects while preserving the generation quality of the 2D diffusion model. Extensive experiments show our method can largely improve the multi-view consistency while retaining fidelity and diversity. Our project page is available at: https://stellarcheng.github.io/Sculpt3D/.

Foundation models for materials modeling are advancing quickly, but their training remains expensive, often placing state-of-the-art methods out of reach for many research groups. We introduce Nequix, a compact E(3)-equivariant potential that pairs a simplified NequIP design with modern training practices, including equivariant root-mean-square layer normalization and the Muon optimizer, to retain accuracy while substantially reducing compute requirements. Built in JAX, Nequix has 700K parameters and was trained in 500 A100-GPU hours. On the Matbench-Discovery and MDR Phonon benchmarks, Nequix ranks third overall while requiring less than one quarter of the training cost of most other methods, and it delivers an order-of-magnitude faster inference speed than the current top-ranked model. We release model weights and fully reproducible codebase at https://github.com/atomicarchitects/nequix

Reconstructing the shape and spatially varying surface appearances of a physical-world object as well as its surrounding illumination based on 2D images (e.g., photographs) of the object has been a long-standing problem in computer vision and graphics. In this paper, we introduce an accurate and highly efficient object reconstruction pipeline combining neural based object reconstruction and physics-based inverse rendering (PBIR). Our pipeline firstly leverages a neural SDF based shape reconstruction to produce high-quality but potentially imperfect object shape. Then, we introduce a neural material and lighting distillation stage to achieve high-quality predictions for material and illumination. In the last stage, initialized by the neural predictions, we perform PBIR to refine the initial results and obtain the final high-quality reconstruction of object shape, material, and illumination. Experimental results demonstrate our pipeline significantly outperforms existing methods quality-wise and performance-wise.

3D reconstruction from in-the-wild images remains a challenging task due to inconsistent lighting conditions and transient distractors. Existing methods typically rely on heuristic strategies to handle the low-quality training data, which often struggle to produce stable and consistent reconstructions, frequently resulting in visual artifacts. In this work, we propose Asymmetric Dual 3DGS, a novel framework that leverages the stochastic nature of these artifacts: they tend to vary across different training runs due to minor randomness. Specifically, our method trains two 3D Gaussian Splatting (3DGS) models in parallel, enforcing a consistency constraint that encourages convergence on reliable scene geometry while suppressing inconsistent artifacts. To prevent the two models from collapsing into similar failure modes due to confirmation bias, we introduce a divergent masking strategy that applies two complementary masks: a multi-cue adaptive mask and a self-supervised soft mask, which leads to an asymmetric training process of the two models, reducing shared error modes. In addition, to improve the efficiency of model training, we introduce a lightweight variant called Dynamic EMA Proxy, which replaces one of the two models with a dynamically updated Exponential Moving Average (EMA) proxy, and employs an alternating masking strategy to preserve divergence. Extensive experiments on challenging real-world datasets demonstrate that our method consistently outperforms existing approaches while achieving high efficiency. Codes and trained models will be released.

Existing methods for instance-level 6D pose estimation typically rely on neural networks that either directly regress the pose in SE(3) or estimate it indirectly via local feature matching. The former struggle with object symmetries, while the latter fail in the absence of distinctive local features. To overcome these limitations, we propose a novel formulation of 6D pose estimation as a conditional flow matching problem in R^3. We introduce Flose, a generative method that infers object poses via a denoising process conditioned on local features. While prior approaches based on conditional flow matching perform denoising solely based on geometric guidance, Flose integrates appearance-based semantic features to mitigate ambiguities caused by object symmetries. We further incorporate RANSAC-based registration to handle outliers. We validate Flose on five datasets from the established BOP benchmark. Flose outperforms prior methods with an average improvement of +4.5 Average Recall. Project Website : https://tev-fbk.github.io/Flose/

The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy surface. In principle, the accuracy of uMLIPs can be further improved by bridging the model from lower-fidelity datasets to high-fidelity ones. In this work, we analyze the challenge of this transfer learning problem within the CHGNet framework. We show that significant energy scale shifts and poor correlations between GGA and r^2SCAN pose challenges to cross-functional data transferability in uMLIPs. By benchmarking different transfer learning approaches on the MP-r^2SCAN dataset of 0.24 million structures, we demonstrate the importance of elemental energy referencing in the transfer learning of uMLIPs. By comparing the scaling law with and without the pre-training on a low-fidelity dataset, we show that significant data efficiency can still be achieved through transfer learning, even with a target dataset of sub-million structures. We highlight the importance of proper transfer learning and multi-fidelity learning in creating next-generation uMLIPs on high-fidelity data.

Prior methods that tackle the problem of generalizable object pose estimation highly rely on having dense views of the unseen object. By contrast, we address the scenario where only a single reference view of the object is available. Our goal then is to estimate the relative object pose between this reference view and a query image that depicts the object in a different pose. In this scenario, robust generalization is imperative due to the presence of unseen objects during testing and the large-scale object pose variation between the reference and the query. To this end, we present a new hypothesis-and-verification framework, in which we generate and evaluate multiple pose hypotheses, ultimately selecting the most reliable one as the relative object pose. To measure reliability, we introduce a 3D-aware verification that explicitly applies 3D transformations to the 3D object representations learned from the two input images. Our comprehensive experiments on the Objaverse, LINEMOD, and CO3D datasets evidence the superior accuracy of our approach in relative pose estimation and its robustness in large-scale pose variations, when dealing with unseen objects.

Text-guided image generation and editing using diffusion models have achieved remarkable advancements. Among these, tuning-free methods have gained attention for their ability to perform edits without extensive model adjustments, offering simplicity and efficiency. However, existing tuning-free approaches often struggle with balancing fidelity and editing precision. Reconstruction errors in DDIM Inversion are partly attributed to the cross-attention mechanism in U-Net, which introduces misalignments during the inversion and reconstruction process. To address this, we analyze reconstruction from a structural perspective and propose a novel approach that replaces traditional cross-attention with uniform attention maps, significantly enhancing image reconstruction fidelity. Our method effectively minimizes distortions caused by varying text conditions during noise prediction. To complement this improvement, we introduce an adaptive mask-guided editing technique that integrates seamlessly with our reconstruction approach, ensuring consistency and accuracy in editing tasks. Experimental results demonstrate that our approach not only excels in achieving high-fidelity image reconstruction but also performs robustly in real image composition and editing scenarios. This study underscores the potential of uniform attention maps to enhance the fidelity and versatility of diffusion-based image processing methods. Code is available at https://github.com/Mowenyii/Uniform-Attention-Maps.

Recently, diffusion models have been used to solve various inverse problems in an unsupervised manner with appropriate modifications to the sampling process. However, the current solvers, which recursively apply a reverse diffusion step followed by a projection-based measurement consistency step, often produce suboptimal results. By studying the generative sampling path, here we show that current solvers throw the sample path off the data manifold, and hence the error accumulates. To address this, we propose an additional correction term inspired by the manifold constraint, which can be used synergistically with the previous solvers to make the iterations close to the manifold. The proposed manifold constraint is straightforward to implement within a few lines of code, yet boosts the performance by a surprisingly large margin. With extensive experiments, we show that our method is superior to the previous methods both theoretically and empirically, producing promising results in many applications such as image inpainting, colorization, and sparse-view computed tomography. Code available https://github.com/HJ-harry/MCG_diffusion