🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

JAMUN: Transferable Molecular Conformational Ensemble Generation with Walk-Jump Sampling Prescient Design • JAMUN introduces a generative model based on Walk-Jump Sampling (WJS) to efficiently generate molecular conformational ensembles, outperforming traditional molecular

Fourier transform of Google Trends of Fourier transform

Does equivariance matter at scale? ... When the twitter discourse gets so tiring that you actually go out and collect EVIDENCE :D There has been a lot of discussion over the years about whether one should build symmetries into your architecture to get better data efficiency, or

Presenting this work at NeurIPS tomorrow morning! I will be at NeurIPS from 12/11 to 12/14, let me know if you’d like to chat about AI for electronic structures, molecular dynamics, materials design, or the FAIR chemistry team!

finally moved to the other site

Announcing achira.ai  Achira will usher in the next phase of AI for drug discovery building atomistic foundation models for biomolecular simulation to harness the explosive growth of available computation and the frontiers of physics-based synthetic data

In cheminformatics there is a method called STONED SELFIES. I think it's the most edgy method name in science. Wonder if there are any more like it

Excited to share our latest releases to the FAIR Chemistry’s family of open datasets and models: OMol25 and UMA! AI at Meta FAIR Chemistry OMol25: huggingface.co/facebook/OMol25 UMA: huggingface.co/facebook/UMA Blog: ai.meta.com/blog/meta-fair… Demo: huggingface.co/spaces/faceboo…

The Open Molecules 2025 dataset is out! With >100M gold-standard ωB97M-V/def2-TZVPD calcs of biomolecules, electrolytes, metal complexes, and small molecules, OMol is by far the largest, most diverse, and highest quality molecular DFT dataset for training MLIPs ever made 1/N

Introducing Open Molecules 25, a foundational quantum chemistry dataset including >100M DFT calculations across 83M unique molecules, built with 6B core hours of compute! What does this mean for drug discovery, biology, and BioML? 1/

ncfrey.substack.com/p/publishing-a… very nice Nathan C. Frey