1 citations · 2 across the 2 of their papers we have counts for
9 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 DAC 2025 Dataset for Sorbent Discovery in Direct Air Capture
Anuroop Sriram, Logan M. Brabson, Xiaohan Yu +12
Identifying useful sorbent materials for direct air capture (DAC) from humid air remains a challenge. We present the Open DAC 2025 (ODAC25) dataset, a significant expansion and imp…
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…
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text
Nate Gruver, Anuroop Sriram, Andrea Madotto +3
We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to imp…
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…