Heading to Boston for two weeks. Write me if you would like to chat while I am there.

Office view

Preprint release 😀 of "Speak to a Protein," an AI co-scientist that facilitates data gathering and analysis in an interactive collaborative session. It is quite amazing to use. Preprint: arxiv.org/abs/2510.17826

Check out AceFF 1.1 huggingface.co/Acellera/Ace...

Heading to Boston for the free energy workshop... www.feworkshop.org

First long waited summer day

📂 Stay organized while exploring molecules in open.playmolecule.com! Group them by clicking the Group button in the menu bar. Toggle the visibility of all systems in a group by clicking on it. Watch the video to see how grouping simplifies your molecular exploration!

🐍 Dive into molecule analysis with our Python terminal in open.playmolecule.com! Interact with loaded molecules using #Moleculekit. Execute Python code within the terminal to obtain information of your systems, apply filters, perform calculations, and more. Watch the demo!

I am really happy to announce our collaboration between Acellera Therapeutics and Psivant Therapeutics to push the frontiers of AI-driven drug discovery! www.linkedin.com/posts/gdefab...

Interested in reasoning agents? t.co/Ax9RtOLDCG @andrew.diffuse.one

Aceforce 1.0 is out and downloadable from Huggingface. It covers all interesting elements and charged molecules. Tested for relative binding affinity calculations. Just version 1.0, more to come. www.businesswire.com/news/home/20...

BricksRL at Neurips. I am not going this year, but don't miss our spotlight paper/poster on RL with Lego for robotics.

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...

ACEMD v4 is out with the integration of neural network potentials. More to come soon.

I liked part I. Let's read part II. arxiv.org/abs/2411.16489

Alibaba has their own version on GPT-o1. This might be the best description of “o1-type”systems so far arxiv.org/abs/2411.14405

AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics A novel machine-learning-based force field for protein thermodynamics. It uses an all-heavy-atom approach without hydrogens to simplify simulations while maintaining key dynamics. pubs.acs.org/doi/10.1021/...

I'm making a list of AI for Science researchers on bluesky — let me know if I missed you / if you'd like to join! go.bsky.app/AcP9Lix

Raw Story's lawsuit against OpenAI for training on their news stories was dismissed by NYC court. Court said Raw Story didn't have standing because they couldn't prove injury venturebeat.com/ai/openais-d...

go.bsky.app/Qc4frbt Made a starter pack for computational chemists, let me know who I missed please @jchodera.bsky.social @olexandr.bsky.social @jelfschem.bsky.social