2 papers
cond-mat.mtrl-sci2026
Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
Isabel Creed, Tim Rein, Ingvars Vitenburgs +21
Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale a…
physics.chem-ph2023
Investigating the Behavior of Diffusion Models for Accelerating Electronic Structure Calculations
Daniel Rothchild, Andrew S. Rosen, Eric Taw +3
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calcu…