Schrödinger

Now, it’s time to dive into Day 2 of #NVIDIAGTC. From your first coffee to your last call - don’t miss today’s healthcare sessions with @ANSYS @EliLillyandCo @Lucid_Bots @multiplylabs @schrodinger @StudyFetch @workr_labs Details 🧵

In collaboration with @schrodinger, we present DualBind trained on ToxBench 📚 8,770 ERα AB-FEP predicted complexes (RMSE ≈ 1 kcal mol⁻¹). At last, ML has the signal to learn true binding physics - DualBind already hits r = 0.84 without shortcuts. How could this reshape virtual & tox screens? Preprint: nvda.ws/4kDDauo