🔥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

We have two openings in quantum algorithms with a strong interest in chemical problems. These come with strong startup support. Please share widely. 1/n jobs.smartrecruiters.com/GriffithUniver…

The long-anticipated g-xTB paper was just released on ChemRxiv. g-xTB is the next semiempirical method from Grimme and co-workers at Rheinische Friedrich-Wilhelms-Universität Bonn. (I've heard rumors about this work for almost two years.) Here's some quick thoughts upon an initial read:

Our new ChemRxiv preprint: AIMNet2-rxn: A #MachineLearning Potential for Generalized Reaction Modeling on a Millions-of-Pathways Scale! #compchem Collaboration with Brett Savoie group. Funded by Office of Naval Research (ONR) under #MURI program chemrxiv.org/engage/chemrxi…

Great stuff!

I am very happy to share Orbformer, a foundation model for wavefunctions using deep QMC that offers a route to tackle strongly correlated quantum states! arxiv.org/abs/2506.19960

1/ Generating transition pathways (e.g., folded ↔ unfolded protein) is a huge challenge: we tackle this by combining the scalability of pre-trained, score-based generative models and statistical mechanics insights-—no training required! To appear at #ICML2025

AlphaGenome is (rightly) being hailed as a step change and exciting moment for genomics! One random thought: usually GDM Science reserves the PR push for 'Alpha' projects when they are on the cover of Nature -- I wonder what pushed them to release AlphaGenome as a preprint?

youtu.be/rw1ewLJUgOg lots of interesting ideas in here, one: physicists and philosophers should interact more. I agree but wonder if it’s is a legacy of Feynman’s dislike of philosophy.

Excellent post! Thanks for getting a great conversation going.

We’re excited to introduce Chai-2, a major breakthrough in molecular design. Chai-2 enables zero-shot antibody discovery in a 24-well plate, exceeding previous SOTA by >100x. Thread👇

Need to quickly view XYZ coordinates without opening heavy software? Here's a simple online tool: just paste your xyz coordinates and see the 3D molecule A perfect resource for students, educators, and chemists 👉 labinitio.org/xyzview/ #CompChem #ChemEd #AcademicTwitter

🚀 Benchmark paper out! How well do DFT, semiempirical & ML methods model proton transfer? ✅ DFT performs well, except with N-groups ❌ Pure ML struggles (though ORB v3 shows big gains) 🔥 PM6-ML Δ-learning excels, even in QM/MM setups! Check it out: pubs.acs.org/doi/10.1021/ac…

🚀Exciting news! We are releasing new UMA-1.1 models (Small and Medium) today and the UMA paper is now on arxiv! UMA represents a step-change in what’s possible with a single machine learning interatomic potential (short overview in the post below). The goal was to make a model

Time’s running out! Lead generative AI research for molecular dynamics in our lab AIMLeNS. - Scale our NeurIPS/ICLR-published implicit transfer operators to revolutionize simulations. Postdoc position closes 10. July. Apply now: chalmers.se/en/about-chalm…

We investigated the formation of graphite and diamond from liquid carbon under high pressure. There are some surprises... nature.com/articles/s4146…

A new evaluation shows our AI simulation model, Orb, stands out in many tests. 👏 In this paper (arXiv:2506.01860) by Bowen Han & Yongqiang Cheng, Orb v3 was benchmarked against ~5,000 inorganic crystals and outperformed other MLIPs such as MatterSim and SevenNet-MF-ompa. Take

will start posting blogs about my journey as I learn through my PhD here :) piyushmaharanacats.blogspot.com/?m=1