1 citations · 2 across the 2 of their papers we have counts for
4 papers
Learning from the electronic structure of molecules across the periodic table
Manasa Kaniselvan, Benjamin Kurt Miller, Meng Gao +2
Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training…
Open Molecular Crystals 2025 (OMC25) Dataset and Models
Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang +16
The development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly av…
Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching
Aaron Havens, Benjamin Kurt Miller, Bing Yan +10
We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the fi…
Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction
Xiang Fu, Brandon M. Wood, Luis Barroso-Luque +4
Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However…