4 citations · 6 across the 4 of their papers we have counts for
4 papers
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…
Improved Uncertainty Estimation of Graph Neural Network Potentials Using Engineered Latent Space Distances
Joseph Musielewicz, Janice Lan, Matt Uyttendaele +1
Graph neural networks (GNNs) have been shown to be astonishingly capable models for molecular property prediction, particularly as surrogates for expensive density functional theor…
The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture
Anuroop Sriram, Sihoon Choi, Xiaohan Yu +6
New methods for carbon dioxide removal are urgently needed to combat global climate change. Direct air capture (DAC) is an emerging technology to capture carbon dioxide directly fr…