Andrés M Bran
@drecmbPhD student @SchwallerGroup @EPFL | Previously intern @mpiMathSci. I like to travel sometimes! 🇨🇴
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New version of ChemCrow out 🔥🔥 arxiv.org/abs/2304.05376 The LLM-powered chemistry assistant got major updates 💪 What's new? Robots synthesizing stuff, human/crow collaboration, novel molecules, safety, new evaluations + open source release! 🤩 See more 👇 1/8 #compchem
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…
FSscore has now been published in Chemistry-Methods (@ChemEurope)! 🚀 Check out the updated paper on personalized synthesizability scoring here: …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cm…
1/5 🌟 Thrilled to present our new work on predicting the synthesizability of small molecules this Saturday in the #AI4Science workshop at #NeurIPS2023 ! Thanks to my supervisors @pschwllr (@SchwallerGroup ) and @befcorreia 🧵 schwallergroup.github.io/fsscore/FSscor…
Excited to share our preprint on a scalable ML optimisation framework applied to automated HTE reaction optimisation in highly parallel batches! preprint: chemrxiv.org/engage/chemrxi… Thanks to my PI @pschwllr (@SchwallerGroup) and @Roche for this exciting collaboration! (1/3)
🚨Are you looking for an exciting PhD position in drug discovery? 🚨 Come to beautiful Mainz, and do research with us! The project is about the discovery and design of neuroprotective drugs. Top molecules will be experimentally validated! 🔃 Please share/retweet #PhDposition
Thrilled to present our new preprint - AdsMT: A multi-modal transformer for predicting global minimum adsorption energy (GMAE). Thanks to my supervisors @pschwllr and LIAC group @SchwallerGroup ! preprint: go.shr.lc/4fBntT1 code: github.com/schwallergroup…
Molecular generative models can *directly* optimize for synthesizability using retrosynthesis models! Check out initial results which can be an alternative to synthesizability-constrained generation Pre-print: arxiv.org/abs/2407.12186… Code: github.com/schwallergroup… (1/2)
We are already on Day 3 of the CECAM workshop "L2M3: Large language models for materials, molecules and beyond" in CECAM-HQ (@EPFL_en) ☀️ A fascinating panel discussion on "Agents for AI 4 science" with Santiago Miret, Tong Xie, @pschwllr and @tmadzhidov is currently underway.
🧵1/5 New perspective on how LLMs are catalyzing chemistry education! chemrxiv.org/engage/chemrxi… Fun collaboration with @chenru_duan*, @drecmb*, Anna Sotnikova, Yi Qu, @KulikGroup, @ABosselut, Jinjia Xu, and @pschwller!
We are very happy to announce the first confirmed speakers for AI4Mat-Vienna. We are excited to have Jacqueline Cole,@JWestermayr, @felix_s_k and Gabor Csanyi. sites.google.com/view/ai4mat/sc…
We're 2 weeks away from #AI4Mat submission deadline! Submit your work and join us for a day of exciting research, ideas, and amazing talks Register here openreview.net/group?id=BOKU.… before **July 17th** More here sites.google.com/view/ai4mat/su… #Materials #AI #MatSci #BOKU #ICML
(Near) mode collapse can be a feature, not a bug! Intentional overfitting can be strategic to improve sample efficiency for generative molecular design! We release Saturn 🪐, which features the first application of the Mamba architecture for molecular design. (1/5)
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Who to follow
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LIAC at EPFL
@SchwallerGroup -
Miruna Cretu
@MirunaCretu2 -
Puck van Gerwen
@puckvg -
Teodoro Laino
@teodorolaino -
Kevin M Jablonka
@kmjablonka -
Philippe Schwaller (he/him)
@pschwllr -
Oliver Schilter
@OSchilter -
Rubén Laplaza
@ruben_laplaza -
Kjell Jorner
@kjelljorner -
BOjana Ranković
@6ojaHa -
Rebecca Neeser
@RebeccaNeeser -
Derek van Tilborg
@DerekvTilborg -
Jeff Guo
@JeffGuo__ -
Andrew White 🐦⬛
@andrewwhite01 -
Malte Franke
@maltefranke_
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