Post #892

GraphML News (April 13th) - Orb V3, RF Diffusion 2, Breakthrough Prizes, ICML 2025 Workshops 🔮 Orbital Materials released Orb V3, the next version of the universal ML potential. Some improvements include training a wider but shallower model (5-layer MPNN with 1024d MLP instead of 15-layer with 512d in v2), having both versions where forces are predicted directly (non-conservative) or as a gradient of energy (conservative force field), and a good bunch of training tricks listed on github. ORB v3 shows top results on MatBench Discovery and now has a confidence prediction head akin to pLDDT in AlphaFold. The accompanying paper and model checkpoint are available, plug them in right away. 🧬 The Baker Lab released RF Diffusion 2 (as a pre-print right now) focusing on de novo enzyme design. RFD2 is a Riemannian flow matching model in both frame and coordinate space (the frame part is very much like FrameFlow) and was trained for 17 days on 24 A100s (rather average compute those days). RFD2 outperforms original RFDiffusion on older and newly constructed benchmarks, the code is coming soon. 🏆 The Breakthrough Prize (founded by Sergey Brin, Mark Zuckerberg, Yuri Milner, and other famous tech folks) announced 2025 laureates: the authors of GLP-1 (aka Ozempic) got the Life Sciences award, CERN and Large Hadron Collider got the physics award, and Dennis Gaitsgory got the mathematics prize for proving the geometric Langlands conjecture (from which a proof of Ferma’s theorem stems naturally). Check out also the New Frontiers and New Horizons categories dedicated for younger scientists. Finally, ICML 2025 announced a list of accepted workshops, all the usual suspects are there: generative models, comp bio, AI 4 Science, a handful of LLM and world models workshops, should be a nice selection for those attending in Vancouver in summer. Weekend reading: Orb-v3: atomistic simulation at scale by Benjamin Rhodes, Sander Vandenhaute, and folks from Orbital Materials Atom level enzyme active site scaffolding using RFdiffusion2 by Woody Ahern, Jason Yim, Doug Tischer, UW and Baker Lab (including the man himself)