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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 🧵👇

How it feels to bash your own previous work in a new paper💀 Anywaaays, hello from #ICLR2025 in Singapore! 🇸🇬 I’m presenting GOLLuM: GP-optimised LLMs at the World Models Workshop on Monday. Let's discuss LLMs, finetuning, GPs, BO, life, pain, PhD👀 🔗 arxiv.org/abs/2504.06265

Quick maths 🧮: In a lab of 25 people from 15+ countries, what's the probability that two share the same birthday —🗓️ 25 April— and they're both at #ICLR2025 🇸🇬? Drop your estimate below, or just wish BOjana Ranković 🇷🇸 and Theo Neukomm 🇨🇭 a huge happy birthday! 🎉🎂🥳🎁🍰

This week we're in #ICLR2025 in Singapore 🇸🇬!! Do reach out to discuss the future of #AI and #Chemistry 🥂 llms, agents, new tools for chemists and new ways of doing chemistry 🚀

I'll be presenting at the #AI4Mat and #llmreasoning workshops, our work on reasoning in LLMs, with Theo Neukomm 🧵: x.com/drecmb/status/… 📎: arxiv.org/abs/2503.08537 🧑‍💻: github.com/schwallergroup…

📢I am thrilled to announce this paper. We showed that it is possible to significantly improve the FunSearch method with RL and achieve impressive algorithmic discoveries on challenging NP-complete combinatorial optimization tasks like TSP and bin-packing.

Dark as I like my coffee ☕ jk, I don't drink coffee but love the dark mode! Never used it for papers tho, thanks for a new experience @Synthical_ai! 🖤 Check out the colors 😻 and let there be (no) light 🧙‍♂️ 🔗synthical.com/abs/2504.06265…

Learn how to render multiple molecules from a single multi-frame .xyz file in Blender! 🧪 Hands-on session recording from the AIChemist School: bridging explainable AI and chemistry. LIAC at EPFL Watch here: youtube.com/watch?v=aqolcc… More info: github.com/schwallergroup…

Happy to present a poster of my work on starting material constrained synthesis planning, Tango*, in the AI4Materials workshop at #ICLR2025 in 🇸🇬 Thanks to collaborators Jeff Guo and Zlatko Jončev and my PI Philippe Schwaller (he/him)!

The school "AIChemist" has just started in CECAM-HQ! After a short welcome by the organisers, Jean-Louis Reymond (Reymond Group) will start today's program with a talk on "Expanding chemical reaction space for synthesizing the GDB". ➡️ cecam.org/workshop-detai…

JSP program at the Bürgenstock conference 2025 promotes Scientific Leaders of the next Generation from both academia and industry! Class 2025 JSP together with the Bürgenstock president José Luis Mascareñas. #SCS_BC25 #JSPFellow2025 #scs

Generate property-optimized small molecules with 𝘴𝘵𝘦𝘦𝘳𝘢𝘣𝘭𝘦 𝘢𝘯𝘥 𝘨𝘳𝘢𝘯𝘶𝘭𝘢𝘳 synthesizability control - allowing complete user-flexibility to impose various reaction constraints! Pre-print: arxiv.org/abs/2505.08774 Code: github.com/schwallergroup… (1/4)

In our new LIAC at EPFL preprint, we demonstrate granular and steerable synthesizability control in molecular generation - allowing the specification of reaction and building block constraints while optimizing for molecules with desired properties. Check out the preprint

Making molecules is hard. How can we simplify the predicted synthesis routes of generated, property‑optimized small molecules? Our last work presents a framework that lets you "mix-and-match" multiple reaction constraints in the synthesis of your generated molecules.

Training large language models for chemistry is bottlenecked by one critical problem: there is no unified dataset that connects all chemical domains.

A project we started a long time ago with Michael Pieler, Philippe Schwaller (he/him) and many others is now on Arxiv: The ChemPile - a massive dataset for training chemical foundation models.

Title grew longer, the benchmark shrank: ChemBench is now out today in Nature Chemistry. rdcu.be/emNWM chembench.lamalab.org behind the paper: communities.springernature.com/posts/behind-t…

📢Our latest Nature Communications is out! Tracking life and death of carbon nitride supports in platinum-catalyzed vinyl chloride synthesis. Thanks to NCCR Catalysis 👇 nature.com/articles/s4146…

Congrats to Sascha Feldmann named to Cenmag's Talented 12 for "Commanding charged particles and light for energy efficiency" cen.acs.org/people/profile…