3 papers
cs.LG2026
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…
physics.chem-ph2025
Cross Learning between Electronic Structure Theories for Unifying Molecular, Surface, and Inorganic Crystal Foundation Force Fields
Ilyes Batatia, Chen Lin, Joseph Hart +5
Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materi…
cs.LG2025
Implicit Neural Representations for Chemical Reaction Paths
Kalyan Ramakrishnan, Lars L. Schaaf, Chen Lin +2
We show that neural networks can be optimized to represent minimum energy paths as continuous functions, offering a flexible alternative to discrete path-search methods such as Nud…