3 citations · 3 across the 3 of their papers we have counts for
3 papers
BERTology of Molecular Property Prediction
Mohammad Mostafanejad, Paul Saxe, T. Daniel Crawford
Chemical language models (CLMs) have emerged as promising competitors to popular classical machine learning models for molecular property prediction (MPP) tasks. However, an increa…
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
Paul Saxe, Jessica Nash, Mohammad Mostafanejad +4
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, exe…
Quantifying uncertainty in high-throughput density functional theory: a comparison of AFLOW, Materials Project, and OQMD
Vinay I. Hegde, Christopher K. H. Borg, Zachary del Rosario +7
A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be use…