相关论文: Driving Reaction Trajectories via Latent Flow Matc…

Change-point detection and estimation procedures have been widely developed in the literature. However, commonly used approaches in change-point analysis have mainly been focusing on detecting change-points within an entire time series…

Foundational language models show a remarkable ability to learn new concepts during inference via context data. However, similar work for images lag behind. To address this challenge, we introduce FLoWN, a flow matching model that learns to…

Accurate identification of chemical species and reaction pathways from molecular dynamics (MD) trajectories is a prerequisite for deriving predictive chemical-kinetic models and for mechanistic discovery in reactive systems. However,…

Reinforcement learning (RL) has become a pivotal technology in the post-training phase of large language models (LLMs). Traditional task-colocated RL frameworks suffer from significant scalability bottlenecks, while task-separated RL…

Trajectory prediction and generation are crucial for autonomous robots in dynamic environments. While prior research has typically focused on either prediction or generation, our approach unifies these tasks to provide a versatile framework…

New technologies such as Rectified Flow and Flow Matching have significantly improved the performance of generative models in the past two years, especially in terms of control accuracy, generation quality, and generation efficiency.…

We propose ReinFlow, a simple yet effective online reinforcement learning (RL) framework that fine-tunes a family of flow matching policies for continuous robotic control. Derived from rigorous RL theory, ReinFlow injects learnable noise…

The discovery of transition pathways to unravel distinct reaction mechanisms and, in general, rare events that occur in molecular systems is still a challenge. Recent advances have focused on analyzing the transition path ensemble using the…

Elucidating reaction mechanisms hinges on efficiently generating transition states (TSs), products, and complete reaction networks. Recent generative models, such as diffusion models for TS sampling and sequence-based architectures for…

Existing rectified flow models are based on linear trajectories between data and noise distributions. This linearity enforces zero curvature, which can inadvertently force the image generation process through low-probability regions of the…

Data heterogeneity hinders clinical deployment of medical image analysis models, and generative data augmentation helps mitigate this issue. However, recent diffusion-based methods that synthesize image-mask pairs often ignore distribution…

This paper is devoted to the development of a theoretical and computational framework to efficiently sample the statistically significant thermally activated reaction pathways, in multi-dimensional systems obeying Langevin dynamics. We show…

Mapping reaction pathways and transition states (TS) is fundamental to chemistry but computationally expensive at scale. The minimum energy pathway (MEP) dictates reaction rates and mechanisms, yet recovering it via electronic-structure…

In this work, we introduce a flow based machine learning approach, called reaction coordinate (RC) flow, for discovery of low-dimensional kinetic models of molecular systems. The RC flow utilizes a normalizing flow to design the coordinate…

Multi-agent trajectory prediction is a fundamental problem in autonomous driving. The key challenges in prediction are accurately anticipating the behavior of surrounding agents and understanding the scene context. To address these…

We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state…

To enhance the interpretability of Reinforcement Learning (RL), we propose Revealing Evolutionary Action Consequence Trajectories (REACT). In contrast to the prevalent practice of validating RL models based on their optimal behavior learned…

Organic synthesis stands as a cornerstone of the chemical industry. The development of robust machine learning models to support tasks associated with organic reactions is of significant interest. However, current methods rely on…

Many reinforcement learning (RL) tasks have discrete action spaces, but most generative policy methods based on diffusion and flow matching are designed for continuous control. Meanwhile, generative policies usually rely heavily on offline…

Robust and accurate perception of humans in their 3D scene context is essential for integrating robots into everyday environments. Existing approaches, however, often fail to predict plausible and accurate human motion estimates that are…