8 papers
Benchmarking of Fast and Interpretable UF Machine Learning Potentials
Pawan Prakash, Sam Dong, Richard G. Hennig
Machine learning interatomic potentials (MLIPs) have emerged as a powerful alternative to density functional theory (DFT) for molecular dynamics simulations, offering near-DFT accu…
MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching
Cheng Zeng, Harry W. Sullivan, Thomas Egg +8
Molecular crystal structure prediction represents a grand challenge in computational chemistry due to large sizes of constituent molecules and complex intra- and intermolecular int…
MolGuidance: Advanced Guidance Strategies for Conditional Molecular Generation with Flow Matching
Jirui Jin, Cheng Zeng, Pawan Prakash +5
Key objectives in conditional molecular generation include ensuring chemical validity, aligning generated molecules with target properties, promoting structural diversity, and enab…
Guided Diffusion for the Discovery of New Superconductors
Pawan Prakash, Jason B. Gibson, Zhongwei Li +13
The inverse design of materials with specific desired properties, such as high-temperature superconductivity, represents a formidable challenge in materials science due to the vast…
All that structure matches does not glitter
Maya M. Martirossyan, Thomas Egg, Philipp Hoellmer +7
Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field…
PropMolFlow: Property-Guided Molecule Generation with Geometry-Complete Flow Matching
Cheng Zeng, Jirui Jin, Connor Ambrose +7
Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule genera…