3 papers
physics.chem-ph2025
Enhancing Diffusion-Based Sampling with Molecular Collective Variables
Juno Nam, Bálint Máté, Artur P. Toshev +6
Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for mole…
stat.ML2025
Adjoint Schrödinger Bridge Sampler
Guan-Horng Liu, Jaemoo Choi, Yongxin Chen +2
Computational methods for learning to sample from the Boltzmann distribution -- where the target distribution is known only up to an unnormalized energy function -- have advanced s…
cs.LG2024
FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions
Anuroop Sriram, Benjamin Kurt Miller, Ricky T. Q. Chen +1
Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics. However, the imme…