marcel ⊙
marceldotsci.bsky.social
Trying to build better machine-learning surrogate models for DFT. Postdoc @ COSMO Lab (EPFL) 👨🏻🚀. https://marcel.science
👤 Joined on 13 October 2023
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- 13 Eki 2023, 13:06
🎉 Bluesky'e katıldı - İlk kullanıcı adı:
@marceldotsci.bsky.social - 13 Kas 2023, 01:31
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Handed in a first draft of my PhD thesis. 🥳
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Our Garnet paper is now out in final form: a protein and small molecule force field trained from scratch, with competitive results for binding free energy prediction. pubs.rsc.org/sc/article/d...
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We have released ShiftML4! ShiftML4 comes with built-in molecular corrections, elevating the chemical shielding predictions to hybrid-DFT level quality. Try it yourself on shiftml.org, or from the PyPi package.
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I am using Typst to write my lecture notes this semester. It is a very pleasant experience.
Show PostIf I were a bit more marketing savvy, I’d rebrand this as a J-space method.
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