Last week at the University of Tennessee, I presented my research on Machine Learning and Quantum Chemistry potentials. It was a great discussion at the symposium about the future of MLIP and approximate QC methods! 😊 😎 #compchem #ai4science

www.smlqc2025.com/p/invited-sp...

Haven’t been to the library at Physics Institute @uspoficial.bsky.social in ages! Stopped by after lunch today, with no rush, just grabbed a coffee like the good old grad school days. Left with this absolute classic! 📚☕😎

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In Boston for a quick visit, giving a talk at @sokrypton.org’s lab (MIT) and attending the Free Energy Workshop at Merck Research. If you're around, let’s grab a drink! ☕🍻😀

Pre-print alert!🚨 #CompChem

How do DFT, semiempirical & ML potentials handle proton transfers? ML-only performs poorly, but Δ-learning in PM6-ML (by @jrezac.bsky.social) shines, even in a hybrid QM/MM partition! DFT works well except for N-groups. Check it out:

chemrxiv.org/engage/chemr...

O Jornal da USP publicou meu artigo sobre computação de alto-desempenho na era da inteligência artificial:

jornal.usp.br/artigos/supe...

Primeira contribuição deste sabático no @ieausp.bsky.social

@cienciausp.bsky.social @uspoficial.bsky.social

Upcoming webinar telling the full story that led to (half of) this year Nobel prize:

www.ipd.uw.edu/protein-desi...

🧬 🧶 🧪 #protein #science