Quico Sabanés
qsabanes.bsky.social
Quico Sabanés
@qsabanes.bsky.social
In a love-hate relationship with free energy calculations. In a love-love relationship with cats
CompChem @acellera.com
These advancements allowed us to run the entire JACS dataset for RBFE, except PTP1B (-2 charge). Using our QuantumBind-RBFE platform, AceForce 1.0's accuracy and correlation is generally better or similar than GAFF2.
January 7, 2025 at 12:05 PM
AceForce 1.0 is our first neural network potential (NNP) trained on millions of quantum mechanics data points. Initial benchmarks already show comparable accuracy against other relevant NNPs
January 7, 2025 at 12:05 PM