🔥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

⚡ ML internship opportunity ⚡ 💡 Interested in controllable generative models (esp. diffusion)? 👨‍🍳 Curious to see what they can do for real-world problems at scale? 🌍 Excited by a Virtual Cell, simulating how cells respond to drugs? Join us in London: job-boards.greenhouse.io/valencelabs/jo…

We are hiring (resharing appreciated)! Given a few recent successful grant applications (I got my SNSF Starting Grant 🚀), we are extending the LIAC (LIAC at EPFL) team and have multiple openings (PhD/postdoc) for 2025. Are you interested in #AI4Science and machine learning

📢 ML Internship Valence Labs - Interested in GenAI? - Excited to join a team with deep expertise in Physics? - You like BoJack Horseman/Thermodynamics/ML potentials? Then join our unit! 🦒 Please spread the word and reach out to me for questions🫶 job-boards.greenhouse.io/valencelabs

Our paper on computational design of chemically induced protein interactions is out in nature. Big thanks to all co-authors, especially Anthony Marchand, Stephen Buckley and Bruno Correia nature.com/articles/s4158…

Really excited: 2/2 our papers got accepted to ICLR 2026! Thanks to all amazing co-authors and hope to see you in Singapore! 🇸🇬 If you're interested in generative models and RL agents for drug design check our papers in the thread 🧵

Our work on synthesizable molecule design got accepted to ICLR! See you in Singapore!

Excited to be moving to San Francisco tomorrow! 🚀 If you are in the area and up for a coffee, hit me up!

(late) Update: SynFlowNet was selected as a Spotlight at #ICLR2025! Excited to present it in Singapore soon! arxiv.org/abs/2405.01155

The code & camera-ready version of our #ICLR2025 paper on "Multi-domain Distribution Learning for De Novo Drug Design" are now available 📚 Paper: openreview.net/forum?id=g3VCI… 💻 Code: github.com/LPDI-EPFL/Drug… (1/4)

Introducing All-atom Diffusion Transformers — towards Foundation Models for generative chemistry, from my internship with the FAIR Chemistry team FAIR Chemistry AI at Meta There are a couple ML ideas which I think are new and exciting in here 👇

LLMs are pretty bad at writing molecules, but quite good at analyzing mols and reactions! In our new work we use LLMs+search in chemical tasks, unlocking steerable synth. planning and mechanism prediction 🌟 1/ Theo Neukomm Daniel Armstrong Zlatko Jončev Philippe Schwaller (he/him) arxiv.org/abs/2503.08537

SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints 1. SynFlowNet is a GFlowNet-based generative model that builds molecules through sequences of documented chemical reactions and purchasable building blocks, directly integrating synthetic accessibility

I’ll be at #ICLR2025 in Singapore next week! I’ll present SynFlowNet - spotlight 🌟 poster no. 15 on Fri, 25/04 10am. Reach out if you want to chat!

You'll find us at the SynFlowNet poster today between 10:00 and 12:30 in Hall 3 + 2B (poster #15) #ICLR2025

After a long hiatus, I've started blogging again! My first post was a difficult one to write, because I don't want to keep repeating what's already in papers. I tried to give some nuanced and (hopefully) fresh takes on equivariance and geometry in molecular modelling.

Excited to unveil Boltz-2, our new model capable not only of predicting structures but also binding affinities! Boltz-2 is the first AI model to approach the performance of FEP simulations while being more than 1000x faster! All open-sourced under MIT license! A thread… 🤗🚀

Wow Miruna Cretu - this is really exciting!

Super cool to see Boltz-2 paired with SynFlowNet! 🤩

Looking for Postdoc/Research Assistant to work on deep generative models, with a focus on the domain of molecules. Application deadline 3 July 2025. More info: jobs.cam.ac.uk/job/51666/

Over the moon to announce that John Jumper Nobel Prize Winner and Distinguished Scientist Google DeepMind will be joining the panel! Can't believe it's in two days already👀