AI-accelerated Atomistic Simulation Bootcamp

AI4X, NVIDIA and the OpenACC organization will host a tutorial session on June 12 and 15, 2026. Day 0 (June 12) cluster dry run session will be online. Day 1 (June 15) will be conducted in-person at NUS Faculty of Science, Lecture Theater 26.The AI-accelerated Atomistic Simulation for Chemistry And Materials Science Innovation tutorial session helps participants understand how to build practical atomistic simulation workflows for chemistry and materials science discovery. By combining AI-accelerated simulation methods with modern GPU-native tools, attendees can tackle real-world chemistry and materials science R&D problems orders of magnitude faster than traditional simulation approaches.Attendees are introduced to NVIDIA ALCHEMI, along with machine learning interatomic potentials (MLIPs) such as MACE-MPA-0 and AIMNet2, and guided through progressive hands-on workflows to solve practical discovery problems in materials and molecular systems. Participants will gain hands-on practica