My first manuscript as an independent PI, and my first single-author research article, is now published in @pnas.org. It's an attempt to contribute to the dialogue on generalizability in structure-based protein-small molecule affinity prediction with neural networks.

Super excited to preprint our work on developing a Biomolecular Emulator (BioEmu): Scalable emulation of protein equilibrium ensembles with generative deep learning from @msftresearch.bsky.social ch AI for Science. www.biorxiv.org/content/10.1...

A new version of CATH, v4.4, is out! 🎉 Here’s a link to the manuscript in NAR.