相关论文: Electron flow matching for generative reaction mec…

Reaction prediction is a fundamental problem in computational chemistry. Existing approaches typically generate a chemical reaction by sampling tokens or graph edits sequentially, conditioning on previously generated outputs. These…

Reliably predicting the products of chemical reactions presents a fundamental challenge in synthetic chemistry. Existing machine learning approaches typically produce a reaction product by sequentially forming its subparts or intermediate…

Predicting low-energy molecular conformations given a molecular graph is an important but challenging task in computational drug discovery. Existing state-of-the-art approaches either resort to large scale transformer-based models that…

Accurately predicting chemical reaction outcomes and potential byproducts is a fundamental task of modern chemistry, enabling the efficient design of synthetic pathways and driving progress in chemical science. Reaction mechanism, which…

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

Flow matching has emerged as a promising generative approach that addresses the lengthy sampling times associated with state-of-the-art diffusion models and enables a more flexible trajectory design, while maintaining high-quality image…

Generative control policies have recently unlocked major progress in robotics. These methods produce action sequences via diffusion or flow matching, with training data provided by demonstrations. But existing methods come with two key…

Reaction prediction, a critical task in synthetic chemistry, is to predict the outcome of a reaction based on given reactants. Generative models like Transformer have typically been employed to predict the reaction product. However, these…

We propose a physics-constrained machine learning method-based on reservoir computing- to time-accurately predict extreme events and long-term velocity statistics in a model of turbulent shear flow. The method leverages the strengths of two…

Human action-reaction synthesis, a fundamental challenge in modeling causal human interactions, plays a critical role in applications ranging from virtual reality to social robotics. While diffusion-based models have demonstrated promising…

Additive manufacturing has enabled the fabrication of advanced reactor geometries, permitting larger, more complex design spaces. Identifying promising configurations within such spaces presents a significant challenge for current…

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…

The calibration of a reservoir model with observed transient data of fluid pressures and rates is a key task in obtaining a predictive model of the flow and transport behaviour of the earth's subsurface. The model calibration task, commonly…

Flow-matching models provide a powerful framework for various applications, offering efficient sampling and flexible probability path modeling. These models are characterized by flows with low curvature in learned generative trajectories,…

Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using `arrow-pushing' diagrams which show this movement as a sequence of arrows. We propose an electron path…

Flow matching has recently emerged as a promising alternative to diffusion-based generative models, offering faster sampling and simpler training by learning continuous flows governed by ordinary differential equations. Despite growing…

A key question for machine learning approaches in particle physics is how to best represent and learn from collider events. As an event is intrinsically a variable-length unordered set of particles, we build upon recent machine learning…

The simulation of high-energy physics collision events is a key element for data analysis at present and future particle accelerators. The comparison of simulation predictions to data allows looking for rare deviations that can be due to…

Fast and accurate generation of molecular conformers is desired for downstream computational chemistry and drug discovery tasks. Currently, training and sampling state-of-the-art diffusion or flow-based models for conformer generation…

Continual learning in robotics seeks systems that can constantly adapt to changing environments and tasks, mirroring human adaptability. A key challenge is refining dynamics models, essential for planning and control, while addressing…