9 citations · 27 across the 11 of their papers we have counts for
4 papers · 1 filter
Universal Thermodynamic Interatomic Potentials for Crystalline Materials
Juno Nam, Bowen Deng, Xiaochen Du +3
Free energies govern solid-state phase stability, yet computational materials discovery still relies largely on ground-state energies because free energy calculations require ensem…
XRDiff: Crystal Structure Prediction from Powder X-Ray Diffraction Data Using Diffusion Models
Nofit Segal, Mingda Li, Benjamin Kurt Miller +1
Determining the crystal structure of a material from its powder X-ray diffraction (PXRD) pattern is a central challenge in materials science. PXRD is an accessible and widely used…
Offline Materials Optimization with CliqueFlowmer
Jakub Grudzien Kuba, Benjamin Kurt Miller, Sergey Levine +1
Recent advances in deep learning inspired neural network-based approaches to computational materials discovery (CMD). A plethora of problems in this field involve finding materials…
Hermes: Large DEL Datasets Train Generalizable Protein-Ligand Binding Prediction Models
Maxwell Kleinsasser, Brayden J. Halverson, Edward Kraft +6
The quality and consistency of training data remain critical bottlenecks for protein-ligand binding prediction. Public affinity datasets, aggregated from thousands of labs and assa…