iiinova — where your digital self keeps evolving

Reposted by Wei-Tse Hsu

Open Force Field @openforcefield.org · 05/08/2026

It's exciting to see real users testing agentic workflows that make use of our models and tools. Thanks to the Biggin lab for publicizing these results and showing the work that still needs to be done!

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Reposted by Wei-Tse Hsu

Phil Biggin @philbiggin.bsky.social · 05/08/2026

Latest preprint where we pooled our sim experiences to create "MDArena" for AI agents trying to automate MD simulation and analysis. Great work led by Nithishwer Mouroug Anand and @weitse-hsu.bsky.social and thanks to all lab members! @oxfordbiochemistry.bsky.social arxiv.org/abs/2608.02642

arxiv.org

MDArena: Evaluating Coding Agents on Realistic Molecular Dynamics Workflows

Accelerating scientific discovery is among the most consequential applications of AI, and computational biomolecular simulation stands out as a particularly promising target within this broader effort...

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Reposted by Wei-Tse Hsu

Cole Group @colegroupncl.bsky.social · 27/01/2026

Now out in JACS! 🎉 : "Computing Solvation Free Energies of Small Molecules with Experimental Accuracy"! It's been a pleasure to collaborate on this with Harry Moore (@jhmchem.bsky.social) & Gábor Csányi pubs.acs.org/doi/10.1021/...

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Reposted by Wei-Tse Hsu

Stephanie Wankowicz @stephanieaw.bsky.social · 21/01/2026

New Preprint!! We show that binding entropy can be quantitatively predicted from crystallographic ensemble models, accounting for both protein conformational entropy and solvent entropy! www.biorxiv.org/content/10.6...

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Wei-Tse Hsu @weitse-hsu.bsky.social · 20/01/2026

📢 Can AI-Predicted Complexes Teach Machine Learning to Compute Drug Binding Affinity? In our recent JCIM work, we tested whether co-folding models can be used for data augmentation for training ML-based scoring functions (SFs). We asked 3 simple but critical questions. 👇 (1/6)

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