7 papers
Topological Flow Matching
Kacper Wyrwal, Ä°smail Ä°lkan Ceylan, Alexander Tong
Flow matching is a powerful generative modeling framework, valued for its simplicity and strong empirical performance. However, its standard formulation treats signals on structure…
Entropy Across the Bridge: Conditional-Marginal Discretization for Flow and Schrödinger Samplers
Bruno Trentini, Dejan Stancevic, Michael M. Bronstein +2
For a fixed flow-based generative model under a small inference budget, sample quality can depend strongly on where the sampler spends its few function evaluations. Flow matching a…
OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
Emily Jin, Andrei Cristian Nica, Mikhail Galkin +8
Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called cr…
Planner Aware Path Learning in Diffusion Language Models Training
Fred Zhangzhi Peng, Zachary Bezemek, Jarrid Rector-Brooks +5
Diffusion language models have emerged as a powerful alternative to autoregressive models, enabling fast inference through more flexible and parallel generation paths. This flexibi…
Scalable Equilibrium Sampling with Sequential Boltzmann Generators
Charlie B. Tan, Avishek Joey Bose, Chen Lin +3
Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann generators tackle this problem by pairing normaliz…
Curly Flow Matching for Learning Non-gradient Field Dynamics
Katarina PetroviÄ, Lazar Atanackovic, Viggo Moro +5
Modeling the transport dynamics of natural processes from population-level observations is a ubiquitous problem in the natural sciences. Such models rely on key assumptions about t…