11 citations · 15 across the 4 of their papers we have counts for
4 papers
BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery
Peter St. John, Dejun Lin, Polina Binder +89
Artificial Intelligence models encoding biology and chemistry are opening new routes to high-throughput and high-quality in-silico drug development. However, their training increas…
Role of electronic thermal transport in amorphous metal recrystallization: a molecular dynamics study
Zachary D. McClure, Samuel Temple Reeve, Alejandro Strachan
Recrystallization of glasses is important in a wide range of applications including electronics and reactive materials. Molecular dynamics (MD) has been used to provide an atomic p…
Active learning and molecular dynamics simulations to find high melting temperature alloys
David E. Farache, Juan C. Verduzco, Zachary D. McClure +2
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine…
Expanding materials selection via transfer learning for high-temperature oxide selection
Zachary D. McClure, Alejandro H. Strachan
Materials with higher operating temperatures than today's state of the art can improve system performance in several applications and enable new technologies. Under most scenarios,…