Our preprint on retrosynthesis models with boosted diversity is out! preprint: openreview.net/forum?id=Bmk_G… Check out the code at: github.com/rxn4chemistry/… . Open-source models are also available! 🙌 Alain Vaucher Philippe Schwaller (he/him) Teodoro Laino #compchem #MachineLearning #Chemistry RXN for Chemistry

Exploring interfaces between RXN for Chemistry and Scine #Chemoton. Preprint now on ChemRxiv Together with: Alessandra Toniato Alain Vaucher Daniel Probst @[email protected] Teodoro Laino #MarkusReiher. A cooperation within NCCR Catalysis. chemrxiv.org/engage/chemrxi… #compchem

Our work on standardization of chemical compounds is out & will be presented in this year’s NeurIPS Conference AI for Science workshop! Check it out: openreview.net/forum?id=4CFoS… Alessandra Toniato Alain Vaucher Amol Thakkar Teodoro Laino IBM Research

📢Check out our preprint: Multistep Retrosynthesis by Disconnection Aware Triple Transformer Loop + Route Penalty Score. We successfully find #retrosynthesis on approved drugs! By David Kreutter Jean-Louis Reymond DCBPunibern #TransformerModel #ML #AI #chemtwitter tinyurl.com/MultistepTTL

I will have the pleasure to present a demo about our team's RXN for Chemistry and RoboRXN RXN for Chemistry. Teodoro Laino Alain Vaucher Alessandra Toniato Oliver Schilter Amol Thakkar Anuv Miruna Cretu Joris Cadow Yves Gaetan Federico Zipoli Mark Martori Lopez Link: rxn.res.ibm.com

Come by our poster at the #AI4science workshop at #NeurIPS2022 to meet Alek Sobczyk and myself & learn about our molecule standardization model! More on our work here: chemrxiv.org/engage/chemrxi… Alessandra Toniato Alain Vaucher Amol Thakkar Teodoro Laino IBM Research RXN for Chemistry

If you have not planned anything yet for this summer, check out this apartment we are renting in Porto Cervo (Sardinia). It is available in July and June Don't hesitate to contact me for questions!😊🦑🐟🌊 airbnb.com/rooms/85067647…

Now out on Digital Discovery ! Alain Vaucher Philippe Schwaller (he/him) Teodoro Laino 🤗

Alessandra Toniato, Teodoro Laino, and I are investigating the use of #AI to drive sustainability in the chemical industry. Our latest perspective showcases how AI can speed up discovery, predict impacts, optimize processes for a more sustainable future. doi.org/10.2533/chimia…

Now out in Digital Discovery, our chemical language model for molecular property prediction: 1) Outperforms prior art 2) Validated on a large, proprietary tox. dataset 3) Reveals cytotoxic motifs via attention 4) Uses uncertainty to improve reliability 🧐pubs.rsc.org/en/content/art… 🧵⬇️

Dad on duty with the babies tonight 👨‍🍼 Mama presenting poster at Virtual meeting #S23MRS If there, check our hybrid system where reaction network exploration can fill-in gaps for AI retrosynthesis (RXN for Chemistry )! Jan Unsleber Alain Vaucher Teodoro Laino #MarkusReiher

Those days where #multitasking is not about your 1000k AI projects, but means eating and cuddling Caterina at the same time making sure Filippo does not get too jealous 😉

Autonomous labs, quantum computing, causal networks, large language models.... What are the new(-ish) directions of machine learning in molecular modeling? #PsikCecam23

We are everywhere. #nccrpeople #psikcecam23 Rubén Laplaza Puck van Gerwen NCCR Catalysis #Berlin

We published "Unbiasing Retrosynthesis Language Models with Disconnection Prompts" in ACS Central Science paper: pubs.acs.org/doi/10.1021/ac… code: github.com/rxn4chemistry/… Let's dive in! #compchem #MachineLearning #Chemistry #chemtwitter RXN for Chemistry

How to better start Christmas than by defending your PhD? 😊🎄🎓🎉 A super interesting discussion yesterday at D-CHAB with Teodoro Laino Kjell Jorner Markus Reiher and Gunnar Jeschke Thanks to all the people that supported me in this journey !

🧵(1x3) Even after the week's close, we're buzzing about the electrifying talks we had! Day 3 kicked off with Alessandra Toniato's mind-blowing insights into machine learning and AI. Then, brace yourself for Burkhard König's inspiring photochemistry lecture in the afternoon!

Featuring this beautiful paper by Alessandra Toniato in my Digital Chemistry course next week. Data quality is a very underappreciated aspect of machine learning. nature.com/articles/s4225…

🚀🧪Today marks more than just news: it's a proud moment in which Syngenta and IBM teams celebrate the development and integration of cutting-edge technology into business operations through a long-lasting collaboration. shootsbysyngenta.com/success-story-… (1/5)