Jigyasa Nigam

BioEmu now published in @science.org !!

What is BioEmu? Check out this video:
youtu.be/LStKhWcL0VE?...

As a bonus - it also works in the condensed phase, and there's a #recipe for this atomistic-cookbook.org/examples/per... 😋

A schematic of the functioning of a ML/QM hybrid framework

When you combine #machinelearning and #compchem, you need to start worrying at the QM details within your ML architecture. We use our indirect Hamiltonian framework and pySCFAD to explore the enormous design space arxiv.org/abs/2504.01187

Today we have published BioEmu-Benchmarks (MIT license): a code to evaluate the multi-conformation sampling benchmarks, MD free energy landscape benchmarks, and folding free energy benchmarks shown in the BioEmu-1 paper with BioEmu or your own model. Some details below 🧵

github.com/microsoft/bi...

So great to be back home at #EPFL for AMLD @appliedmldays.bsky.social ‬earlier this week, missing @micheleceriotti.bsky.social! Also was an opportunity to get up to mischief and catch up on some science with the @labcosmo.bsky.social gang!

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...