new preprint on solvation free energies: tl;dr: We define an interpolating density by its sampling process, and learn the corresponding equilibrium potential with score matching. arxiv.org/abs/2410.15815 with @francoisfleuret and @tristanbereau (1/n)

Can we improve energy-based diffusion models by solving a classification task? 🤔 🚀 Excited to share DiffCLF, accepted at ICML 2026 🇰🇷! ! We predict a sample’s noise level, and recover densities as a by-product. Joint work with @theh2o64 (co-lead) and @jmhernandez233. [🧵1/n]

1/ What happens when a denoiser trained at one noise level is reused inside an iterative sampler? We trained SwinIR with Noise2Noise at σ=10, then dropped it unchanged into the constrained sampler of @ZKadkhodaie & @EeroSimoncelli (NeurIPS ’21) for 10% random inpainting. Baseline SwinIR: 6.08 dB on Set12. SwinIR-WNE: 23.87 dB. Same backbone. Same N2N pairs. Same sampler. With François Fleuret @francoisfleuret. ICML 2026. 🧵

Now accepted at #NeurIPS2025! We basically speed up diffusion models for sampling molecular conformations by 30x :) More exciting stuff coming soon!

🚀 After two years of intense research, we’re thrilled to introduce Skala — a scalable DL density functional that hits chemical accuracy on atomization energies and matches hybrid-level performance on main group chemistry — all at the cost of a semi-local functional. ⚛️🔥🧪⚗️🧬

🚀 After two years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT. ⚛️🔥🧪🧬

That’s a wrap! 🤩🙏🏻 Thank you everyone for making this possible and so enjoyable! Stay tuned for a second edition in a couple of years! 😉 #ML4PhysChem #workshop #generativeAI #AI4Science

To build the next generation of intelligent agents, developing efficient world models is essential. We introduce Δ-IRIS, an agent that learns behaviors by imagining millions of trajectories in its world model. Paper: arxiv.org/abs/2406.19320 Code: github.com/vmicheli/delta-ir… 🧵👇