447 citations · 651 across the 7 of their papers we have counts for
4 papers · 1 filter
Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential
Meng Gao, Armin Shayesteh Zadeh, Aniruddha Seal +10
Electronic rearrangements associated with bond forming/breaking in catalytic enzymes require quantum mechanical (QM) treatment beyond classical molecular mechanics (MM). Hybrid QM/…
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…
FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms
Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque +24
Molecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics. However, CSP remains challenging and computationally intensiv…
The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Clark Spotte-Smith +20
Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of thi…