Posts by Rui Sampaio
Optimizing Drug Discovery Tools on AMD MI300X Part 1: Molecular Design with REINVENT
- 19 September 2025
This blog is part of a series of walkthroughs of Life Science AI models, stemming from this article which was a collaborative effort between AstraZeneca and AMD. The series delves into what was required in order to run drug discovery related AI workloads on AMD MI300X. This blog, in particular, looks at REINVENT4, a powerful molecular design tool that leverages advanced algorithms for de novo design, scaffold hopping, R-group replacement, linker design, and molecule optimization.