289 citations · 315 across the 2 of their papers we have counts for
3 papers
TurboPairFormer: Fast and Stable Protein Folding Model Training with an Optimized Triangle Attention Kernel
Yide Ran, Chelsea Lowman, Jan Domański +6
Triangular attention is a core computation in AlphaFold3-style biomolecular models, with cubic cost in token count. Its shared pair bias adds a gradient reduction across attention…
EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment
Yuanqing Wang, Iván Pulido, Kenichiro Takaba +4
Atomic partial charges are crucial parameters in molecular dynamics (MD) simulation, dictating the electrostatic contributions to intermolecular energies, and thereby the potential…
Best Practices for Alchemical Free Energy Calculations
Antonia S. J. S. Mey, Bryce Allen, Hannah E. Bruce Macdonald +11
Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark…