69 citations · 70 across the 2 of their papers we have counts for
7 papers
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…
UMA: A Family of Universal Models for Atoms
Brandon M. Wood, Misko Dzamba, Xiang Fu +15
The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science includi…
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…
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…
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials
Chaitanya K. Joshi, Xiang Fu, Yi-Lun Liao +4
Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the ge…
Genetic Algorithm-Accelerated Computational Discovery of Liquid Crystal Polymers with Enhanced Optical Properties
Jianing Zhou, Yuge Huang, Arman Boromand +7
Liquid crystal polymers with exceptional optical properties are highly promising for next-generation virtual, augmented, and mixed reality (VR/AR/MR) technologies, serving as high-…