Alessandra Toniato
@alesstoniato
Mum of 💙 Filippo 💜 Caterina | PhD Student @IBMResearch | #MachineLearning #AI #Math for Chemistry| Mathematical Engineer @polimi | cooking & sports addicted
ID: 1235933684601180161
06-03-2020 14:22:18
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496 Followers
229 Following
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
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
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…