103 citations · 120 across the 3 of their papers we have counts for
3 papers
NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models
Zhuoran Qiao, Feizhi Ding, Thomas Dresselhaus +10
Structure determination is essential to a mechanistic understanding of diseases and the development of novel therapeutics. Machine-learning-based structure prediction methods have…
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy
Anders S. Christensen, Sai Krishna Sirumalla, Zhuoran Qiao +8
We present OrbNet Denali, a machine learning model for electronic structure that is designed as a drop-in replacement for ground-state density functional theory (DFT) energy calcul…
Assessing impacts of discrepancies in model parameters on autoignition model performance: a case study using butanol
Sai Krishna Sirumalla, Morgan A. Mayer, Kyle E. Niemeyer +1
Side-by-side comparison of detailed kinetic models using a new tool to aid recognition of species structures reveals significant discrepancies in the published rates of many reacti…