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Dec 9

Generalized Teacher Forcing for Learning Chaotic Dynamics

Chaotic dynamical systems (DS) are ubiquitous in nature and society. Often we are interested in reconstructing such systems from observed time series for prediction or mechanistic insight, where by reconstruction we mean learning geometrical and invariant temporal properties of the system in question (like attractors). However, training reconstruction algorithms like recurrent neural networks (RNNs) on such systems by gradient-descent based techniques faces severe challenges. This is mainly due to exploding gradients caused by the exponential divergence of trajectories in chaotic systems. Moreover, for (scientific) interpretability we wish to have as low dimensional reconstructions as possible, preferably in a model which is mathematically tractable. Here we report that a surprisingly simple modification of teacher forcing leads to provably strictly all-time bounded gradients in training on chaotic systems, and, when paired with a simple architectural rearrangement of a tractable RNN design, piecewise-linear RNNs (PLRNNs), allows for faithful reconstruction in spaces of at most the dimensionality of the observed system. We show on several DS that with these amendments we can reconstruct DS better than current SOTA algorithms, in much lower dimensions. Performance differences were particularly compelling on real world data with which most other methods severely struggled. This work thus led to a simple yet powerful DS reconstruction algorithm which is highly interpretable at the same time.

  • 4 authors
·
Jun 7, 2023

Transition Matching: Scalable and Flexible Generative Modeling

Diffusion and flow matching models have significantly advanced media generation, yet their design space is well-explored, somewhat limiting further improvements. Concurrently, autoregressive (AR) models, particularly those generating continuous tokens, have emerged as a promising direction for unifying text and media generation. This paper introduces Transition Matching (TM), a novel discrete-time, continuous-state generative paradigm that unifies and advances both diffusion/flow models and continuous AR generation. TM decomposes complex generation tasks into simpler Markov transitions, allowing for expressive non-deterministic probability transition kernels and arbitrary non-continuous supervision processes, thereby unlocking new flexible design avenues. We explore these choices through three TM variants: (i) Difference Transition Matching (DTM), which generalizes flow matching to discrete-time by directly learning transition probabilities, yielding state-of-the-art image quality and text adherence as well as improved sampling efficiency. (ii) Autoregressive Transition Matching (ARTM) and (iii) Full History Transition Matching (FHTM) are partially and fully causal models, respectively, that generalize continuous AR methods. They achieve continuous causal AR generation quality comparable to non-causal approaches and potentially enable seamless integration with existing AR text generation techniques. Notably, FHTM is the first fully causal model to match or surpass the performance of flow-based methods on text-to-image task in continuous domains. We demonstrate these contributions through a rigorous large-scale comparison of TM variants and relevant baselines, maintaining a fixed architecture, training data, and hyperparameters.

  • 4 authors
·
Jun 30

InterDyn: Controllable Interactive Dynamics with Video Diffusion Models

Predicting the dynamics of interacting objects is essential for both humans and intelligent systems. However, existing approaches are limited to simplified, toy settings and lack generalizability to complex, real-world environments. Recent advances in generative models have enabled the prediction of state transitions based on interventions, but focus on generating a single future state which neglects the continuous dynamics resulting from the interaction. To address this gap, we propose InterDyn, a novel framework that generates videos of interactive dynamics given an initial frame and a control signal encoding the motion of a driving object or actor. Our key insight is that large video generation models can act as both neural renderers and implicit physics ``simulators'', having learned interactive dynamics from large-scale video data. To effectively harness this capability, we introduce an interactive control mechanism that conditions the video generation process on the motion of the driving entity. Qualitative results demonstrate that InterDyn generates plausible, temporally consistent videos of complex object interactions while generalizing to unseen objects. Quantitative evaluations show that InterDyn outperforms baselines that focus on static state transitions. This work highlights the potential of leveraging video generative models as implicit physics engines. Project page: https://interdyn.is.tue.mpg.de/

  • 5 authors
·
Dec 16, 2024

Multi-marginal Schrödinger Bridges with Iterative Reference Refinement

Practitioners frequently aim to infer an unobserved population trajectory using sample snapshots at multiple time points. For instance, in single-cell sequencing, scientists would like to learn how gene expression evolves over time. But sequencing any cell destroys that cell. So we cannot access any cell's full trajectory, but we can access snapshot samples from many cells. Stochastic differential equations are commonly used to analyze systems with full individual-trajectory access; since here we have only sample snapshots, these methods are inapplicable. The deep learning community has recently explored using Schr\"odinger bridges (SBs) and their extensions to estimate these dynamics. However, these methods either (1) interpolate between just two time points or (2) require a single fixed reference dynamic within the SB, which is often just set to be Brownian motion. But learning piecewise from adjacent time points can fail to capture long-term dependencies. And practitioners are typically able to specify a model class for the reference dynamic but not the exact values of the parameters within it. So we propose a new method that (1) learns the unobserved trajectories from sample snapshots across multiple time points and (2) requires specification only of a class of reference dynamics, not a single fixed one. In particular, we suggest an iterative projection method inspired by Schr\"odinger bridges; we alternate between learning a piecewise SB on the unobserved trajectories and using the learned SB to refine our best guess for the dynamics within the reference class. We demonstrate the advantages of our method via a well-known simulated parametric model from ecology, simulated and real data from systems biology, and real motion-capture data.

  • 3 authors
·
Aug 12, 2024

WideRange4D: Enabling High-Quality 4D Reconstruction with Wide-Range Movements and Scenes

With the rapid development of 3D reconstruction technology, research in 4D reconstruction is also advancing, existing 4D reconstruction methods can generate high-quality 4D scenes. However, due to the challenges in acquiring multi-view video data, the current 4D reconstruction benchmarks mainly display actions performed in place, such as dancing, within limited scenarios. In practical scenarios, many scenes involve wide-range spatial movements, highlighting the limitations of existing 4D reconstruction datasets. Additionally, existing 4D reconstruction methods rely on deformation fields to estimate the dynamics of 3D objects, but deformation fields struggle with wide-range spatial movements, which limits the ability to achieve high-quality 4D scene reconstruction with wide-range spatial movements. In this paper, we focus on 4D scene reconstruction with significant object spatial movements and propose a novel 4D reconstruction benchmark, WideRange4D. This benchmark includes rich 4D scene data with large spatial variations, allowing for a more comprehensive evaluation of the generation capabilities of 4D generation methods. Furthermore, we introduce a new 4D reconstruction method, Progress4D, which generates stable and high-quality 4D results across various complex 4D scene reconstruction tasks. We conduct both quantitative and qualitative comparison experiments on WideRange4D, showing that our Progress4D outperforms existing state-of-the-art 4D reconstruction methods. Project: https://github.com/Gen-Verse/WideRange4D

  • 8 authors
·
Mar 17 2

Efficient Diffusion Model for Image Restoration by Residual Shifting

While diffusion-based image restoration (IR) methods have achieved remarkable success, they are still limited by the low inference speed attributed to the necessity of executing hundreds or even thousands of sampling steps. Existing acceleration sampling techniques, though seeking to expedite the process, inevitably sacrifice performance to some extent, resulting in over-blurry restored outcomes. To address this issue, this study proposes a novel and efficient diffusion model for IR that significantly reduces the required number of diffusion steps. Our method avoids the need for post-acceleration during inference, thereby avoiding the associated performance deterioration. Specifically, our proposed method establishes a Markov chain that facilitates the transitions between the high-quality and low-quality images by shifting their residuals, substantially improving the transition efficiency. A carefully formulated noise schedule is devised to flexibly control the shifting speed and the noise strength during the diffusion process. Extensive experimental evaluations demonstrate that the proposed method achieves superior or comparable performance to current state-of-the-art methods on three classical IR tasks, namely image super-resolution, image inpainting, and blind face restoration, \textbf{even only with four sampling steps}. Our code and model are publicly available at https://github.com/zsyOAOA/ResShift.

  • 3 authors
·
Mar 12, 2024

In-2-4D: Inbetweening from Two Single-View Images to 4D Generation

We propose a new problem, In-2-4D, for generative 4D (i.e., 3D + motion) inbetweening from a minimalistic input setting: two single-view images capturing an object in two distinct motion states. Given two images representing the start and end states of an object in motion, our goal is to generate and reconstruct the motion in 4D. We utilize a video interpolation model to predict the motion, but large frame-to-frame motions can lead to ambiguous interpretations. To overcome this, we employ a hierarchical approach to identify keyframes that are visually close to the input states and show significant motion, then generate smooth fragments between them. For each fragment, we construct the 3D representation of the keyframe using Gaussian Splatting. The temporal frames within the fragment guide the motion, enabling their transformation into dynamic Gaussians through a deformation field. To improve temporal consistency and refine 3D motion, we expand the self-attention of multi-view diffusion across timesteps and apply rigid transformation regularization. Finally, we merge the independently generated 3D motion segments by interpolating boundary deformation fields and optimizing them to align with the guiding video, ensuring smooth and flicker-free transitions. Through extensive qualitative and quantitiave experiments as well as a user study, we show the effectiveness of our method and its components. The project page is available at https://in-2-4d.github.io/

  • 4 authors
·
Apr 11 2

Real-time Photorealistic Dynamic Scene Representation and Rendering with 4D Gaussian Splatting

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.

  • 5 authors
·
Oct 16, 2023

EntroPE: Entropy-Guided Dynamic Patch Encoder for Time Series Forecasting

Transformer-based models have significantly advanced time series forecasting, with patch-based input strategies offering efficiency and improved long-horizon modeling. Yet, existing approaches rely on temporally-agnostic patch construction, where arbitrary starting positions and fixed lengths fracture temporal coherence by splitting natural transitions across boundaries. This naive segmentation often disrupts short-term dependencies and weakens representation learning. In response, we propose EntroPE (Entropy-Guided Dynamic Patch Encoder), a novel, temporally informed framework that dynamically detects transition points via conditional entropy and dynamically places patch boundaries. This preserves temporal structure while retaining the computational benefits of patching. EntroPE consists of two key modules, namely an Entropy-based Dynamic Patcher (EDP) that applies information-theoretic criteria to locate natural temporal shifts and determine patch boundaries, and an Adaptive Patch Encoder (APE) that employs pooling and cross-attention to capture intra-patch dependencies and produce fixed-size latent representations. These embeddings are then processed by a global transformer to model inter-patch dynamics. Experiments across long-term forecasting benchmarks demonstrate that EntroPE improves both accuracy and efficiency, establishing entropy-guided dynamic patching as a promising new paradigm for time series modeling. Code is available at: https://github.com/Sachithx/EntroPE.

VISION: Prompting Ocean Vertical Velocity Reconstruction from Incomplete Observations

Reconstructing subsurface ocean dynamics, such as vertical velocity fields, from incomplete surface observations poses a critical challenge in Earth science, a field long hampered by the lack of standardized, analysis-ready benchmarks. To systematically address this issue and catalyze research, we first build and release KD48, a high-resolution ocean dynamics benchmark derived from petascale simulations and curated with expert-driven denoising. Building on this benchmark, we introduce VISION, a novel reconstruction paradigm based on Dynamic Prompting designed to tackle the core problem of missing data in real-world observations. The essence of VISION lies in its ability to generate a visual prompt on-the-fly from any available subset of observations, which encodes both data availability and the ocean's physical state. More importantly, we design a State-conditioned Prompting module that efficiently injects this prompt into a universal backbone, endowed with geometry- and scale-aware operators, to guide its adaptive adjustment of computational strategies. This mechanism enables VISION to precisely handle the challenges posed by varying input combinations. Extensive experiments on the KD48 benchmark demonstrate that VISION not only substantially outperforms state-of-the-art models but also exhibits strong generalization under extreme data missing scenarios. By providing a high-quality benchmark and a robust model, our work establishes a solid infrastructure for ocean science research under data uncertainty. Our codes are available at: https://github.com/YuanGao-YG/VISION.

  • 6 authors
·
Sep 25

HoloScene: Simulation-Ready Interactive 3D Worlds from a Single Video

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.

From Graphs to Hypergraphs: Hypergraph Projection and its Remediation

We study the implications of the modeling choice to use a graph, instead of a hypergraph, to represent real-world interconnected systems whose constituent relationships are of higher order by nature. Such a modeling choice typically involves an underlying projection process that maps the original hypergraph onto a graph, and is common in graph-based analysis. While hypergraph projection can potentially lead to loss of higher-order relations, there exists very limited studies on the consequences of doing so, as well as its remediation. This work fills this gap by doing two things: (1) we develop analysis based on graph and set theory, showing two ubiquitous patterns of hyperedges that are root to structural information loss in all hypergraph projections; we also quantify the combinatorial impossibility of recovering the lost higher-order structures if no extra help is provided; (2) we still seek to recover the lost higher-order structures in hypergraph projection, and in light of (1)'s findings we propose to relax the problem into a learning-based setting. Under this setting, we develop a learning-based hypergraph reconstruction method based on an important statistic of hyperedge distributions that we find. Our reconstruction method is evaluated on 8 real-world datasets under different settings, and exhibits consistently good performance. We also demonstrate benefits of the reconstructed hypergraphs via use cases of protein rankings and link predictions.

  • 2 authors
·
Jan 16, 2024

Foundation Inference Models for Markov Jump Processes

Markov jump processes are continuous-time stochastic processes which describe dynamical systems evolving in discrete state spaces. These processes find wide application in the natural sciences and machine learning, but their inference is known to be far from trivial. In this work we introduce a methodology for zero-shot inference of Markov jump processes (MJPs), on bounded state spaces, from noisy and sparse observations, which consists of two components. First, a broad probability distribution over families of MJPs, as well as over possible observation times and noise mechanisms, with which we simulate a synthetic dataset of hidden MJPs and their noisy observation process. Second, a neural network model that processes subsets of the simulated observations, and that is trained to output the initial condition and rate matrix of the target MJP in a supervised way. We empirically demonstrate that one and the same (pretrained) model can infer, in a zero-shot fashion, hidden MJPs evolving in state spaces of different dimensionalities. Specifically, we infer MJPs which describe (i) discrete flashing ratchet systems, which are a type of Brownian motors, and the conformational dynamics in (ii) molecular simulations, (iii) experimental ion channel data and (iv) simple protein folding models. What is more, we show that our model performs on par with state-of-the-art models which are finetuned to the target datasets.

  • 5 authors
·
Jun 10, 2024

C4D: 4D Made from 3D through Dual Correspondences

Recovering 4D from monocular video, which jointly estimates dynamic geometry and camera poses, is an inevitably challenging problem. While recent pointmap-based 3D reconstruction methods (e.g., DUSt3R) have made great progress in reconstructing static scenes, directly applying them to dynamic scenes leads to inaccurate results. This discrepancy arises because moving objects violate multi-view geometric constraints, disrupting the reconstruction. To address this, we introduce C4D, a framework that leverages temporal Correspondences to extend existing 3D reconstruction formulation to 4D. Specifically, apart from predicting pointmaps, C4D captures two types of correspondences: short-term optical flow and long-term point tracking. We train a dynamic-aware point tracker that provides additional mobility information, facilitating the estimation of motion masks to separate moving elements from the static background, thus offering more reliable guidance for dynamic scenes. Furthermore, we introduce a set of dynamic scene optimization objectives to recover per-frame 3D geometry and camera parameters. Simultaneously, the correspondences lift 2D trajectories into smooth 3D trajectories, enabling fully integrated 4D reconstruction. Experiments show that our framework achieves complete 4D recovery and demonstrates strong performance across multiple downstream tasks, including depth estimation, camera pose estimation, and point tracking. Project Page: https://littlepure2333.github.io/C4D

  • 4 authors
·
Oct 16

Antagonising explanation and revealing bias directly through sequencing and multimodal inference

Deep generative models produce data according to a learned representation, e.g. diffusion models, through a process of approximation computing possible samples. Approximation can be understood as reconstruction and the large datasets used to train models as sets of records in which we represent the physical world with some data structure (photographs, audio recordings, manuscripts). During the process of reconstruction, e.g., image frames develop each timestep towards a textual input description. While moving forward in time, frame sets are shaped according to learned bias and their production, we argue here, can be considered as going back in time; not by inspiration on the backward diffusion process but acknowledging culture is specifically marked in the records. Futures of generative modelling, namely in film and audiovisual arts, can benefit by dealing with diffusion systems as a process to compute the future by inevitably being tied to the past, if acknowledging the records as to capture fields of view at a specific time, and to correlate with our own finite memory ideals. Models generating new data distributions can target video production as signal processors and by developing sequences through timelines we ourselves also go back to decade-old algorithmic and multi-track methodologies revealing the actual predictive failure of contemporary approaches to synthesis in moving image, both as relevant to composition and not explanatory.

  • 3 authors
·
Aug 25, 2023

Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks

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.

  • 6 authors
·
Mar 31

M^3-VOS: Multi-Phase, Multi-Transition, and Multi-Scenery Video Object Segmentation

Intelligent robots need to interact with diverse objects across various environments. The appearance and state of objects frequently undergo complex transformations depending on the object properties, e.g., phase transitions. However, in the vision community, segmenting dynamic objects with phase transitions is overlooked. In light of this, we introduce the concept of phase in segmentation, which categorizes real-world objects based on their visual characteristics and potential morphological and appearance changes. Then, we present a new benchmark, Multi-Phase, Multi-Transition, and Multi-Scenery Video Object Segmentation (M^3-VOS), to verify the ability of models to understand object phases, which consists of 479 high-resolution videos spanning over 10 distinct everyday scenarios. It provides dense instance mask annotations that capture both object phases and their transitions. We evaluate state-of-the-art methods on M^3-VOS, yielding several key insights. Notably, current appearance-based approaches show significant room for improvement when handling objects with phase transitions. The inherent changes in disorder suggest that the predictive performance of the forward entropy-increasing process can be improved through a reverse entropy-reducing process. These findings lead us to propose ReVOS, a new plug-andplay model that improves its performance by reversal refinement. Our data and code will be publicly available at https://zixuan-chen.github.io/M-cube-VOS.github.io/.

  • 7 authors
·
Dec 18, 2024

Piecewise-Velocity Model for Learning Continuous-time Dynamic Node Representations

Networks have become indispensable and ubiquitous structures in many fields to model the interactions among different entities, such as friendship in social networks or protein interactions in biological graphs. A major challenge is to understand the structure and dynamics of these systems. Although networks evolve through time, most existing graph representation learning methods target only static networks. Whereas approaches have been developed for the modeling of dynamic networks, there is a lack of efficient continuous time dynamic graph representation learning methods that can provide accurate network characterization and visualization in low dimensions while explicitly accounting for prominent network characteristics such as homophily and transitivity. In this paper, we propose the Piecewise-Velocity Model (PiVeM) for the representation of continuous-time dynamic networks. It learns dynamic embeddings in which the temporal evolution of nodes is approximated by piecewise linear interpolations based on a latent distance model with piecewise constant node-specific velocities. The model allows for analytically tractable expressions of the associated Poisson process likelihood with scalable inference invariant to the number of events. We further impose a scalable Kronecker structured Gaussian Process prior to the dynamics accounting for community structure, temporal smoothness, and disentangled (uncorrelated) latent embedding dimensions optimally learned to characterize the network dynamics. We show that PiVeM can successfully represent network structure and dynamics in ultra-low two-dimensional spaces. It outperforms relevant state-of-art methods in downstream tasks such as link prediction. In summary, PiVeM enables easily interpretable dynamic network visualizations and characterizations that can further improve our understanding of the intrinsic dynamics of time-evolving networks.

  • 3 authors
·
Dec 23, 2022

Towards Foundational Models for Dynamical System Reconstruction: Hierarchical Meta-Learning via Mixture of Experts

As foundational models reshape scientific discovery, a bottleneck persists in dynamical system reconstruction (DSR): the ability to learn across system hierarchies. Many meta-learning approaches have been applied successfully to single systems, but falter when confronted with sparse, loosely related datasets requiring multiple hierarchies to be learned. Mixture of Experts (MoE) offers a natural paradigm to address these challenges. Despite their potential, we demonstrate that naive MoEs are inadequate for the nuanced demands of hierarchical DSR, largely due to their gradient descent-based gating update mechanism which leads to slow updates and conflicted routing during training. To overcome this limitation, we introduce MixER: Mixture of Expert Reconstructors, a novel sparse top-1 MoE layer employing a custom gating update algorithm based on K-means and least squares. Extensive experiments validate MixER's capabilities, demonstrating efficient training and scalability to systems of up to ten parametric ordinary differential equations. However, our layer underperforms state-of-the-art meta-learners in high-data regimes, particularly when each expert is constrained to process only a fraction of a dataset composed of highly related data points. Further analysis with synthetic and neuroscientific time series suggests that the quality of the contextual representations generated by MixER is closely linked to the presence of hierarchical structure in the data.

  • 5 authors
·
Feb 7

DynamicScaler: Seamless and Scalable Video Generation for Panoramic Scenes

The increasing demand for immersive AR/VR applications and spatial intelligence has heightened the need to generate high-quality scene-level and 360{\deg} panoramic video. However, most video diffusion models are constrained by limited resolution and aspect ratio, which restricts their applicability to scene-level dynamic content synthesis. In this work, we propose the DynamicScaler, addressing these challenges by enabling spatially scalable and panoramic dynamic scene synthesis that preserves coherence across panoramic scenes of arbitrary size. Specifically, we introduce a Offset Shifting Denoiser, facilitating efficient, synchronous, and coherent denoising panoramic dynamic scenes via a diffusion model with fixed resolution through a seamless rotating Window, which ensures seamless boundary transitions and consistency across the entire panoramic space, accommodating varying resolutions and aspect ratios. Additionally, we employ a Global Motion Guidance mechanism to ensure both local detail fidelity and global motion continuity. Extensive experiments demonstrate our method achieves superior content and motion quality in panoramic scene-level video generation, offering a training-free, efficient, and scalable solution for immersive dynamic scene creation with constant VRAM consumption regardless of the output video resolution. Our project page is available at https://dynamic-scaler.pages.dev/.

  • 4 authors
·
Dec 15, 2024 2

Limits and Powers of Koopman Learning

Dynamical systems provide a comprehensive way to study complex and changing behaviors across various sciences. Many modern systems are too complicated to analyze directly or we do not have access to models, driving significant interest in learning methods. Koopman operators have emerged as a dominant approach because they allow the study of nonlinear dynamics using linear techniques by solving an infinite-dimensional spectral problem. However, current algorithms face challenges such as lack of convergence, hindering practical progress. This paper addresses a fundamental open question: When can we robustly learn the spectral properties of Koopman operators from trajectory data of dynamical systems, and when can we not? Understanding these boundaries is crucial for analysis, applications, and designing algorithms. We establish a foundational approach that combines computational analysis and ergodic theory, revealing the first fundamental barriers -- universal for any algorithm -- associated with system geometry and complexity, regardless of data quality and quantity. For instance, we demonstrate well-behaved smooth dynamical systems on tori where non-trivial eigenfunctions of the Koopman operator cannot be determined by any sequence of (even randomized) algorithms, even with unlimited training data. Additionally, we identify when learning is possible and introduce optimal algorithms with verification that overcome issues in standard methods. These results pave the way for a sharp classification theory of data-driven dynamical systems based on how many limits are needed to solve a problem. These limits characterize all previous methods, presenting a unified view. Our framework systematically determines when and how Koopman spectral properties can be learned.

  • 3 authors
·
Jul 8, 2024

SkillMimic-V2: Learning Robust and Generalizable Interaction Skills from Sparse and Noisy Demonstrations

We address a fundamental challenge in Reinforcement Learning from Interaction Demonstration (RLID): demonstration noise and coverage limitations. While existing data collection approaches provide valuable interaction demonstrations, they often yield sparse, disconnected, and noisy trajectories that fail to capture the full spectrum of possible skill variations and transitions. Our key insight is that despite noisy and sparse demonstrations, there exist infinite physically feasible trajectories that naturally bridge between demonstrated skills or emerge from their neighboring states, forming a continuous space of possible skill variations and transitions. Building upon this insight, we present two data augmentation techniques: a Stitched Trajectory Graph (STG) that discovers potential transitions between demonstration skills, and a State Transition Field (STF) that establishes unique connections for arbitrary states within the demonstration neighborhood. To enable effective RLID with augmented data, we develop an Adaptive Trajectory Sampling (ATS) strategy for dynamic curriculum generation and a historical encoding mechanism for memory-dependent skill learning. Our approach enables robust skill acquisition that significantly generalizes beyond the reference demonstrations. Extensive experiments across diverse interaction tasks demonstrate substantial improvements over state-of-the-art methods in terms of convergence stability, generalization capability, and recovery robustness.

  • 7 authors
·
May 4 1

Changen2: Multi-Temporal Remote Sensing Generative Change Foundation Model

Our understanding of the temporal dynamics of the Earth's surface has been advanced by deep vision models, which often require lots of labeled multi-temporal images for training. However, collecting, preprocessing, and annotating multi-temporal remote sensing images at scale is non-trivial since it is expensive and knowledge-intensive. In this paper, we present change data generators based on generative models, which are cheap and automatic, alleviating these data problems. Our main idea is to simulate a stochastic change process over time. We describe the stochastic change process as a probabilistic graphical model (GPCM), which factorizes the complex simulation problem into two more tractable sub-problems, i.e., change event simulation and semantic change synthesis. To solve these two problems, we present Changen2, a GPCM with a resolution-scalable diffusion transformer which can generate time series of images and their semantic and change labels from labeled or unlabeled single-temporal images. Changen2 is a generative change foundation model that can be trained at scale via self-supervision, and can produce change supervisory signals from unlabeled single-temporal images. Unlike existing foundation models, Changen2 synthesizes change data to train task-specific foundation models for change detection. The resulting model possesses inherent zero-shot change detection capabilities and excellent transferability. Experiments suggest Changen2 has superior spatiotemporal scalability, e.g., Changen2 model trained on 256^2 pixel single-temporal images can yield time series of any length and resolutions of 1,024^2 pixels. Changen2 pre-trained models exhibit superior zero-shot performance (narrowing the performance gap to 3% on LEVIR-CD and approximately 10% on both S2Looking and SECOND, compared to fully supervised counterparts) and transferability across multiple types of change tasks.

StanfordUniversity Stanford University
·
Jun 25, 2024

Almost-Linear RNNs Yield Highly Interpretable Symbolic Codes in Dynamical Systems Reconstruction

Dynamical systems (DS) theory is fundamental for many areas of science and engineering. It can provide deep insights into the behavior of systems evolving in time, as typically described by differential or recursive equations. A common approach to facilitate mathematical tractability and interpretability of DS models involves decomposing nonlinear DS into multiple linear DS separated by switching manifolds, i.e. piecewise linear (PWL) systems. PWL models are popular in engineering and a frequent choice in mathematics for analyzing the topological properties of DS. However, hand-crafting such models is tedious and only possible for very low-dimensional scenarios, while inferring them from data usually gives rise to unnecessarily complex representations with very many linear subregions. Here we introduce Almost-Linear Recurrent Neural Networks (AL-RNNs) which automatically and robustly produce most parsimonious PWL representations of DS from time series data, using as few PWL nonlinearities as possible. AL-RNNs can be efficiently trained with any SOTA algorithm for dynamical systems reconstruction (DSR), and naturally give rise to a symbolic encoding of the underlying DS that provably preserves important topological properties. We show that for the Lorenz and R\"ossler systems, AL-RNNs discover, in a purely data-driven way, the known topologically minimal PWL representations of the corresponding chaotic attractors. We further illustrate on two challenging empirical datasets that interpretable symbolic encodings of the dynamics can be achieved, tremendously facilitating mathematical and computational analysis of the underlying systems.

  • 4 authors
·
Oct 18, 2024

Sparse Diffusion Autoencoder for Test-time Adapting Prediction of Complex Systems

Predicting the behavior of complex systems is critical in many scientific and engineering domains, and hinges on the model's ability to capture their underlying dynamics. Existing methods encode the intrinsic dynamics of high-dimensional observations through latent representations and predict autoregressively. However, these latent representations lose the inherent spatial structure of spatiotemporal dynamics, leading to the predictor's inability to effectively model spatial interactions and neglect emerging dynamics during long-term prediction. In this work, we propose SparseDiff, introducing a test-time adaptation strategy to dynamically update the encoding scheme to accommodate emergent spatiotemporal structures during the long-term evolution of the system. Specifically, we first design a codebook-based sparse encoder, which coarsens the continuous spatial domain into a sparse graph topology. Then, we employ a graph neural ordinary differential equation to model the dynamics and guide a diffusion decoder for reconstruction. SparseDiff autoregressively predicts the spatiotemporal evolution and adjust the sparse topological structure to adapt to emergent spatiotemporal patterns by adaptive re-encoding. Extensive evaluations on representative systems demonstrate that SparseDiff achieves an average prediction error reduction of 49.99\% compared to baselines, requiring only 1\% of the spatial resolution.

  • 4 authors
·
May 23

Reward-Consistent Dynamics Models are Strongly Generalizable for Offline Reinforcement Learning

Learning a precise dynamics model can be crucial for offline reinforcement learning, which, unfortunately, has been found to be quite challenging. Dynamics models that are learned by fitting historical transitions often struggle to generalize to unseen transitions. In this study, we identify a hidden but pivotal factor termed dynamics reward that remains consistent across transitions, offering a pathway to better generalization. Therefore, we propose the idea of reward-consistent dynamics models: any trajectory generated by the dynamics model should maximize the dynamics reward derived from the data. We implement this idea as the MOREC (Model-based Offline reinforcement learning with Reward Consistency) method, which can be seamlessly integrated into previous offline model-based reinforcement learning (MBRL) methods. MOREC learns a generalizable dynamics reward function from offline data, which is subsequently employed as a transition filter in any offline MBRL method: when generating transitions, the dynamics model generates a batch of transitions and selects the one with the highest dynamics reward value. On a synthetic task, we visualize that MOREC has a strong generalization ability and can surprisingly recover some distant unseen transitions. On 21 offline tasks in D4RL and NeoRL benchmarks, MOREC improves the previous state-of-the-art performance by a significant margin, i.e., 4.6% on D4RL tasks and 25.9% on NeoRL tasks. Notably, MOREC is the first method that can achieve above 95% online RL performance in 6 out of 12 D4RL tasks and 3 out of 9 NeoRL tasks.

  • 4 authors
·
Oct 9, 2023

Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression

Understanding protein dynamics is critical for elucidating their biological functions. The increasing availability of molecular dynamics (MD) data enables the training of deep generative models to efficiently explore the conformational space of proteins. However, existing approaches either fail to explicitly capture the temporal dependencies between conformations or do not support direct generation of time-independent samples. To address these limitations, we introduce ConfRover, an autoregressive model that simultaneously learns protein conformation and dynamics from MD trajectories, supporting both time-dependent and time-independent sampling. At the core of our model is a modular architecture comprising: (i) an encoding layer, adapted from protein folding models, that embeds protein-specific information and conformation at each time frame into a latent space; (ii) a temporal module, a sequence model that captures conformational dynamics across frames; and (iii) an SE(3) diffusion model as the structure decoder, generating conformations in continuous space. Experiments on ATLAS, a large-scale protein MD dataset of diverse structures, demonstrate the effectiveness of our model in learning conformational dynamics and supporting a wide range of downstream tasks. ConfRover is the first model to sample both protein conformations and trajectories within a single framework, offering a novel and flexible approach for learning from protein MD data.

  • 6 authors
·
May 23

SeisFusion: Constrained Diffusion Model with Input Guidance for 3D Seismic Data Interpolation and Reconstruction

Geographical, physical, or economic constraints often result in missing traces within seismic data, making the reconstruction of complete seismic data a crucial step in seismic data processing. Traditional methods for seismic data reconstruction require the selection of multiple empirical parameters and struggle to handle large-scale continuous missing data. With the development of deep learning, various neural networks have demonstrated powerful reconstruction capabilities. However, these convolutional neural networks represent a point-to-point reconstruction approach that may not cover the entire distribution of the dataset. Consequently, when dealing with seismic data featuring complex missing patterns, such networks may experience varying degrees of performance degradation. In response to this challenge, we propose a novel diffusion model reconstruction framework tailored for 3D seismic data. To constrain the results generated by the diffusion model, we introduce conditional supervision constraints into the diffusion model, constraining the generated data of the diffusion model based on the input data to be reconstructed. We introduce a 3D neural network architecture into the diffusion model, successfully extending the 2D diffusion model to 3D space. Additionally, we refine the model's generation process by incorporating missing data into the generation process, resulting in reconstructions with higher consistency. Through ablation studies determining optimal parameter values, our method exhibits superior reconstruction accuracy when applied to both field datasets and synthetic datasets, effectively addressing a wide range of complex missing patterns. Our implementation is available at https://github.com/WAL-l/SeisFusion.

  • 6 authors
·
Mar 18, 2024

DifFace: Blind Face Restoration with Diffused Error Contraction

While deep learning-based methods for blind face restoration have achieved unprecedented success, they still suffer from two major limitations. First, most of them deteriorate when facing complex degradations out of their training data. Second, these methods require multiple constraints, e.g., fidelity, perceptual, and adversarial losses, which require laborious hyper-parameter tuning to stabilize and balance their influences. In this work, we propose a novel method named DifFace that is capable of coping with unseen and complex degradations more gracefully without complicated loss designs. The key of our method is to establish a posterior distribution from the observed low-quality (LQ) image to its high-quality (HQ) counterpart. In particular, we design a transition distribution from the LQ image to the intermediate state of a pre-trained diffusion model and then gradually transmit from this intermediate state to the HQ target by recursively applying a pre-trained diffusion model. The transition distribution only relies on a restoration backbone that is trained with L_2 loss on some synthetic data, which favorably avoids the cumbersome training process in existing methods. Moreover, the transition distribution can contract the error of the restoration backbone and thus makes our method more robust to unknown degradations. Comprehensive experiments show that DifFace is superior to current state-of-the-art methods, especially in cases with severe degradations. Our code and model are available at https://github.com/zsyOAOA/DifFace.

  • 2 authors
·
Dec 13, 2022

Dyn-HaMR: Recovering 4D Interacting Hand Motion from a Dynamic Camera

We propose Dyn-HaMR, to the best of our knowledge, the first approach to reconstruct 4D global hand motion from monocular videos recorded by dynamic cameras in the wild. Reconstructing accurate 3D hand meshes from monocular videos is a crucial task for understanding human behaviour, with significant applications in augmented and virtual reality (AR/VR). However, existing methods for monocular hand reconstruction typically rely on a weak perspective camera model, which simulates hand motion within a limited camera frustum. As a result, these approaches struggle to recover the full 3D global trajectory and often produce noisy or incorrect depth estimations, particularly when the video is captured by dynamic or moving cameras, which is common in egocentric scenarios. Our Dyn-HaMR consists of a multi-stage, multi-objective optimization pipeline, that factors in (i) simultaneous localization and mapping (SLAM) to robustly estimate relative camera motion, (ii) an interacting-hand prior for generative infilling and to refine the interaction dynamics, ensuring plausible recovery under (self-)occlusions, and (iii) hierarchical initialization through a combination of state-of-the-art hand tracking methods. Through extensive evaluations on both in-the-wild and indoor datasets, we show that our approach significantly outperforms state-of-the-art methods in terms of 4D global mesh recovery. This establishes a new benchmark for hand motion reconstruction from monocular video with moving cameras. Our project page is at https://dyn-hamr.github.io/.

  • 3 authors
·
Dec 17, 2024

Mamba Integrated with Physics Principles Masters Long-term Chaotic System Forecasting

Long-term forecasting of chaotic systems from short-term observations remains a fundamental and underexplored challenge due to the intrinsic sensitivity to initial conditions and the complex geometry of strange attractors. Existing approaches often rely on long-term training data or focus on short-term sequence correlations, struggling to maintain predictive stability and dynamical coherence over extended horizons. We propose PhyxMamba, a novel framework that integrates a Mamba-based state-space model with physics-informed principles to capture the underlying dynamics of chaotic systems. By reconstructing the attractor manifold from brief observations using time-delay embeddings, PhyxMamba extracts global dynamical features essential for accurate forecasting. Our generative training scheme enables Mamba to replicate the physical process, augmented by multi-token prediction and attractor geometry regularization for physical constraints, enhancing prediction accuracy and preserving key statistical invariants. Extensive evaluations on diverse simulated and real-world chaotic systems demonstrate that PhyxMamba delivers superior long-term forecasting and faithfully captures essential dynamical invariants from short-term data. This framework opens new avenues for reliably predicting chaotic systems under observation-scarce conditions, with broad implications across climate science, neuroscience, epidemiology, and beyond. Our code is open-source at https://github.com/tsinghua-fib-lab/PhyxMamba.

  • 5 authors
·
May 29

Solving robust MDPs as a sequence of static RL problems

Designing control policies whose performance level is guaranteed to remain above a given threshold in a span of environments is a critical feature for the adoption of reinforcement learning (RL) in real-world applications. The search for such robust policies is a notoriously difficult problem, related to the so-called dynamic model of transition function uncertainty, where the environment dynamics are allowed to change at each time step. But in practical cases, one is rather interested in robustness to a span of static transition models throughout interaction episodes. The static model is known to be harder to solve than the dynamic one, and seminal algorithms, such as robust value iteration, as well as most recent works on deep robust RL, build upon the dynamic model. In this work, we propose to revisit the static model. We suggest an analysis of why solving the static model under some mild hypotheses is a reasonable endeavor, based on an equivalence with the dynamic model, and formalize the general intuition that robust MDPs can be solved by tackling a series of static problems. We introduce a generic meta-algorithm called IWOCS, which incrementally identifies worst-case transition models so as to guide the search for a robust policy. Discussion on IWOCS sheds light on new ways to decouple policy optimization and adversarial transition functions and opens new perspectives for analysis. We derive a deep RL version of IWOCS and demonstrate it is competitive with state-of-the-art algorithms on classical benchmarks.

  • 3 authors
·
Oct 8, 2024

PartRM: Modeling Part-Level Dynamics with Large Cross-State Reconstruction Model

As interest grows in world models that predict future states from current observations and actions, accurately modeling part-level dynamics has become increasingly relevant for various applications. Existing approaches, such as Puppet-Master, rely on fine-tuning large-scale pre-trained video diffusion models, which are impractical for real-world use due to the limitations of 2D video representation and slow processing times. To overcome these challenges, we present PartRM, a novel 4D reconstruction framework that simultaneously models appearance, geometry, and part-level motion from multi-view images of a static object. PartRM builds upon large 3D Gaussian reconstruction models, leveraging their extensive knowledge of appearance and geometry in static objects. To address data scarcity in 4D, we introduce the PartDrag-4D dataset, providing multi-view observations of part-level dynamics across over 20,000 states. We enhance the model's understanding of interaction conditions with a multi-scale drag embedding module that captures dynamics at varying granularities. To prevent catastrophic forgetting during fine-tuning, we implement a two-stage training process that focuses sequentially on motion and appearance learning. Experimental results show that PartRM establishes a new state-of-the-art in part-level motion learning and can be applied in manipulation tasks in robotics. Our code, data, and models are publicly available to facilitate future research.

  • 9 authors
·
Mar 25

ClaraVid: A Holistic Scene Reconstruction Benchmark From Aerial Perspective With Delentropy-Based Complexity Profiling

The development of aerial holistic scene understanding algorithms is hindered by the scarcity of comprehensive datasets that enable both semantic and geometric reconstruction. While synthetic datasets offer an alternative, existing options exhibit task-specific limitations, unrealistic scene compositions, and rendering artifacts that compromise real-world applicability. We introduce ClaraVid, a synthetic aerial dataset specifically designed to overcome these limitations. Comprising 16,917 high-resolution images captured at 4032x3024 from multiple viewpoints across diverse landscapes, ClaraVid provides dense depth maps, panoptic segmentation, sparse point clouds, and dynamic object masks, while mitigating common rendering artifacts. To further advance neural reconstruction, we introduce the Delentropic Scene Profile (DSP), a novel complexity metric derived from differential entropy analysis, designed to quantitatively assess scene difficulty and inform reconstruction tasks. Utilizing DSP, we systematically benchmark neural reconstruction methods, uncovering a consistent, measurable correlation between scene complexity and reconstruction accuracy. Empirical results indicate that higher delentropy strongly correlates with increased reconstruction errors, validating DSP as a reliable complexity prior. Currently under review, upon acceptance the data and code will be available at https://rdbch.github.io/claravid{rdbch.github.io/ClaraVid}.

  • 2 authors
·
Mar 22

Exploring Model Transferability through the Lens of Potential Energy

Transfer learning has become crucial in computer vision tasks due to the vast availability of pre-trained deep learning models. However, selecting the optimal pre-trained model from a diverse pool for a specific downstream task remains a challenge. Existing methods for measuring the transferability of pre-trained models rely on statistical correlations between encoded static features and task labels, but they overlook the impact of underlying representation dynamics during fine-tuning, leading to unreliable results, especially for self-supervised models. In this paper, we present an insightful physics-inspired approach named PED to address these challenges. We reframe the challenge of model selection through the lens of potential energy and directly model the interaction forces that influence fine-tuning dynamics. By capturing the motion of dynamic representations to decline the potential energy within a force-driven physical model, we can acquire an enhanced and more stable observation for estimating transferability. The experimental results on 10 downstream tasks and 12 self-supervised models demonstrate that our approach can seamlessly integrate into existing ranking techniques and enhance their performances, revealing its effectiveness for the model selection task and its potential for understanding the mechanism in transfer learning. Code will be available at https://github.com/lixiaotong97/PED.

  • 5 authors
·
Aug 29, 2023

Mem4D: Decoupling Static and Dynamic Memory for Dynamic Scene Reconstruction

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.

  • 10 authors
·
Aug 11

Mechanistic Interpretability of RNNs emulating Hidden Markov Models

Recurrent neural networks (RNNs) provide a powerful approach in neuroscience to infer latent dynamics in neural populations and to generate hypotheses about the neural computations underlying behavior. However, past work has focused on relatively simple, input-driven, and largely deterministic behaviors - little is known about the mechanisms that would allow RNNs to generate the richer, spontaneous, and potentially stochastic behaviors observed in natural settings. Modeling with Hidden Markov Models (HMMs) has revealed a segmentation of natural behaviors into discrete latent states with stochastic transitions between them, a type of dynamics that may appear at odds with the continuous state spaces implemented by RNNs. Here we first show that RNNs can replicate HMM emission statistics and then reverse-engineer the trained networks to uncover the mechanisms they implement. In the absence of inputs, the activity of trained RNNs collapses towards a single fixed point. When driven by stochastic input, trajectories instead exhibit noise-sustained dynamics along closed orbits. Rotation along these orbits modulates the emission probabilities and is governed by transitions between regions of slow, noise-driven dynamics connected by fast, deterministic transitions. The trained RNNs develop highly structured connectivity, with a small set of "kick neurons" initiating transitions between these regions. This mechanism emerges during training as the network shifts into a regime of stochastic resonance, enabling it to perform probabilistic computations. Analyses across multiple HMM architectures - fully connected, cyclic, and linear-chain - reveal that this solution generalizes through the modular reuse of the same dynamical motif, suggesting a compositional principle by which RNNs can emulate complex discrete latent dynamics.

  • 5 authors
·
Oct 29

SUDS: Scalable Urban Dynamic Scenes

We extend neural radiance fields (NeRFs) to dynamic large-scale urban scenes. Prior work tends to reconstruct single video clips of short durations (up to 10 seconds). Two reasons are that such methods (a) tend to scale linearly with the number of moving objects and input videos because a separate model is built for each and (b) tend to require supervision via 3D bounding boxes and panoptic labels, obtained manually or via category-specific models. As a step towards truly open-world reconstructions of dynamic cities, we introduce two key innovations: (a) we factorize the scene into three separate hash table data structures to efficiently encode static, dynamic, and far-field radiance fields, and (b) we make use of unlabeled target signals consisting of RGB images, sparse LiDAR, off-the-shelf self-supervised 2D descriptors, and most importantly, 2D optical flow. Operationalizing such inputs via photometric, geometric, and feature-metric reconstruction losses enables SUDS to decompose dynamic scenes into the static background, individual objects, and their motions. When combined with our multi-branch table representation, such reconstructions can be scaled to tens of thousands of objects across 1.2 million frames from 1700 videos spanning geospatial footprints of hundreds of kilometers, (to our knowledge) the largest dynamic NeRF built to date. We present qualitative initial results on a variety of tasks enabled by our representations, including novel-view synthesis of dynamic urban scenes, unsupervised 3D instance segmentation, and unsupervised 3D cuboid detection. To compare to prior work, we also evaluate on KITTI and Virtual KITTI 2, surpassing state-of-the-art methods that rely on ground truth 3D bounding box annotations while being 10x quicker to train.

  • 4 authors
·
Mar 25, 2023

Accurate generation of chemical reaction transition states by conditional flow matching

Transition state (TS) structures define the critical geometries and energy barriers underlying chemical reactivity, yet their fleeting nature renders them experimentally elusive and drives the reliance on costly, high-throughput density functional theory (DFT) calculations. Here, we introduce TS-GEN, a conditional flow-matching generative model that maps samples from a simple Gaussian prior directly to transition-state saddle-point geometries in a single, deterministic pass. By embedding both reactant and product conformations as conditioning information, TS-GEN learns to transport latent noise to true TS structures via an optimal-transport path, effectively replacing the iterative optimization common in nudged-elastic band or string-method algorithms. TS-GEN delivers unprecedented accuracy, achieving a root-mean-square deviation of 0.004 mathring{A} (vs. 0.103 mathring{A} for prior state-of-the-art) and a mean barrier-height error of 1.019 {rm kcal/mol} (vs. 2.864 {rm kcal/mol}), while requiring only 0.06 {rm s} GPU time per inference. Over 87% of generated TSs meet chemical-accuracy criteria (<1.58 {rm kcal/mol} error), substantially outpacing existing methods. TS-GEN also exhibits strong transferability to out-of-distribution reactions from a larger database. By uniting sub-angstrom precision, sub-second speed, and broad applicability, TS-GEN will be highly useful for high-throughput exploration of complex reaction networks, paving the way to the exploration of novel chemical reaction mechanisms.

  • 3 authors
·
Jul 14