Arne Schneuing
@rneschneuing
PhD student @EPFL 🇨🇭 | ML & computational biology 🤖🧬⚛️
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)
4 years ago, the Geometric Deep Learning proto-book hit the arXiv 📚 Today, we proudly release **Chapter 4** of the GDL Book! 📖 Wrapping up the foundations of GDL, exceeding the proto-book page count 🚀 Next up: deep-dives into the five Gs! #⃣🔁🕸️🌐🪢 @mmbronstein @TacoCohen
Check out SynCoGen-our new co-generation model for synthesizable small molecules! We define building block & reaction-level graphs which we learn via masked graph diffusion and couple this with flow matching to learn atomic coordinates in 3D space. 🧵
📢We are excited to share SynCoGen—the first generative model that co-generates 🔷building-block graphs,🔷reaction edges and 🔷full 3-D coordinates, so every molecule comes with both a synthesis plan and a physically plausible shape.
Our work on BioEmu has been picked up in @cenmag! Great article: cen.acs.org/biological-che…
BioEmu is out! Grateful to have had the opportunity to work with such an incredible team on this project 🤗
Today in the journal Science: BioEmu from Microsoft Research AI for Science. This generative deep learning method emulates protein equilibrium ensembles – key for understanding protein function at scale. msft.it/6010S7T8n
BioEmu now published in @ScienceMagazine !! What is BioEmu? Check out this video: youtu.be/LStKhWcL0VE?si…
Today in the journal Science: BioEmu from Microsoft Research AI for Science. This generative deep learning method emulates protein equilibrium ensembles – key for understanding protein function at scale. msft.it/6010S7T8n
Interested in our mission @MSFTResearch to make DFT more accurate and push what’s possible in quantum chemistry? Do you want to directly contribute? We have 2 job openings! 🧪Senior researcher: jobs.careers.microsoft.com/global/en/job/… ⚛️Senior software engineer: jobs.careers.microsoft.com/global/en/job/…
🚀 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. ⚛️🔥🧪🧬
New research in Science greatly expands the potential target scope of molecular glues and should stimulate the development of new small molecules that can selectively target therapeutically relevant proteins for degradation. Learn more in this week's issue:…
Extremely excited to be sharing the output of my internship in @MSFTResearch's #AIForScience team: "Understanding multi-fidelity training of machine-learned force-fields" 🤖🧪
Super cool to see Boltz-2 paired with SynFlowNet! 🤩
We also paired Boltz-2 with SynFlowNet, a generative chemistry model, to run efficient large-scale virtual screening. In a prospective TYK2 screen, all top-10 generated compounds were predicted to bind via ABFE simulations with some showing remarkable affinity—validating…
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… 🤗🚀
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.
Explore the future of environmental forecasting with Aurora, an AI model from Microsoft Research. In this Abstracts episode, @megjanestanley & @ikwess discuss how Aurora is redefining tropical cyclone and ocean wave forecasting. msft.it/6018Sdhn8
You'll find us at the SynFlowNet poster today between 10:00 and 12:30 in Hall 3 + 2B (poster #15) #ICLR2025
We’ve released an improved version of SynFlowNet! SynFlowNet can now handle large action spaces (up to 220k building blocks) and we experiment with training different GFlowNet backward policies. (1/3) arXiv: arxiv.org/abs/2405.01155 code: github.com/mirunacrt/synf…
Excited to be at @iclr_conf this week! I’ll be presenting our latest work at the @MLGenX workshop on Sunday, details in the post below. (And yes, I’m on the job market, come say hi!)
📢 Our new preprint is out on bioRxiv! We introduce RAG-ESM, a retrieval-augmented framework that improves pretrained protein language models like ESM2 by making them homology-aware with minimal additional training costs. 💻 github.com/Bitbol-Lab/rag… 🔗 doi.org/10.1101/2025.0… 1/7
Excited to present my first paper officially as a PhD student now as an ICLR Oral this week! Super fun work with the GenAIR team at NVIDIA. Talk: Fr 10:54 - 11:06 (Oral Session 3B, Garnet 213-215) Poster: Fr 15:00-17:30 (Hall 3 + Hall 2B #5) Come by the poster/reach out to chat
Hello from Singapore 🇸🇬! Thrilled to be at #ICLR2025 presenting our work on fragment-based drug discovery 🧩. We go beyond virtual screening with a generative, structure-aware approach. 📃 openreview.net/forum?id=bZW1H… 🔗 github.com/rneeser/Latent… A thread 🧵👇
We'll be presenting the poster tomorrow (Thu 24/04) at 10am #ICLR2025. Please come and say hi :) iclr.cc/virtual/2025/p… @igashov @AdrDobbel
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)
Here are some recommendations for first timers in Singapore for #ICLR2025 @iclr_conf that I’ve been sharing with friends! 🚕 How to get around the city?
Excited to be at #ICLR2025 and happy to chat about ML and drug discovery! 🇸🇬 Come find me at one of our posters or feel free to reach out directly! 1. DrugFlow: #9 Thu 24/04 10am 2. SynFlowNet: #15 Fri 25/04 10am 3. LDDM: @gembioworkshop 27/04 4. LatentFrag: #AI4MAT 28/04
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!