3 papers
physics.chem-ph2025
Accelerating inverse materials design using generative diffusion models with reinforcement learning
Junwu Chen, Jeff Guo, Edvin Fako +1
Diffusion models promise to accelerate material design by directly generating novel structures with desired properties, but existing approaches typically require expensive and subs…
cs.LG2025
KL-Regularized Reinforcement Learning is Designed to Mode Collapse
Anthony GX-Chen, Jatin Prakash, Jeff Guo +2
It is commonly believed that optimizing the reverse KL divergence results in "mode seeking", while optimizing forward KL results in "mass covering", with the latter being preferred…
cs.CE2024
Tango*: Constrained synthesis planning using chemically informed value functions
Daniel Armstrong, Zlatko Joncev, Jeff Guo +1
Computer-aided synthesis planning (CASP) has made significant strides in generating retrosynthetic pathways for simple molecules in a non-constrained fashion. Recent work introduce…