NVIDIA ALCHEMI: AI for Chemistry and Materials Science

Published on 6 Jun 2025, 18:36

Chemistry and materials touch all aspects of our lives, from everyday items like food packaging to advanced electronics like semiconductors. Unfortunately, materials innovation is expensive, slow and historically computationally intractable due to high compute cost. Recent advances in AI are challenging this paradigm. NVIDIA ALCHEMI is leveraging AI to accelerate computational bottlenecks in chemistry and materials discovery workflows. For example, NVIDIA ALCHEMI's two-step workflow, including Batched Geometry Relaxation and Batched DFT Microservice, generates simulation data 1,600X faster, enabling simulation of 100 million molecules in days instead of decades. By combining AI with simulations, researchers can discover new materials more efficiently, empowering them to build a more sustainable future for all.

Learn more: developer.nvidia.com/blog/acce...