15 citations · 32 across the 23 of their papers we have counts for
8 papers · 1 filter
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…
Curly Flow Matching for Learning Non-gradient Field Dynamics
Katarina Petrović, 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…
Generalised Flow Maps for Few-Step Generative Modelling on Riemannian Manifolds
Oscar Davis, Michael S. Albergo, Nicholas M. Boffi +2
Geometric data and purpose-built generative models on them have become ubiquitous in high-impact deep learning application domains, ranging from protein backbone generation and com…
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…
Progressive Inference-Time Annealing of Diffusion Models for Sampling from Boltzmann Densities
Tara Akhound-Sadegh, Jungyoon Lee, Avishek Joey Bose +7
Sampling efficiently from a target unnormalized probability density remains a core challenge, with relevance across countless high-impact scientific applications. A promising appro…
RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis
Robin Yadav, Qi Yan, Guy Wolf +2
A fundamental problem in organic chemistry is identifying and predicting the series of reactions that synthesize a desired target product molecule. Due to the combinatorial nature…
Efficient Regression-Based Training of Normalizing Flows for Boltzmann Generators
Danyal Rehman, Oscar Davis, Jiarui Lu +5
Simulation-free training frameworks have been at the forefront of the generative modelling revolution in continuous spaces, leading to large-scale diffusion and flow matching model…
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…