Volker Deringer @vlderinger.bsky.social Computational chemist, curious about the atomic-scale structure of materials & ML for chemistry. Professor of Materials Chemistry at the University of Oxford
Yisong Yue @yisongyue.bsky.social AI professor at Caltech. General Chair ICLR 2025.
http://www.yisongyue.com
Dr. Julia @drdjulia.bsky.social Researcher/scientist/crystallographer, excited about understanding complex structures and their formation. Associate Prof @ Cornell. she/her 👩🏻💻👩🏻🎓📚🚲🏔️
https://capecrystal.mse.cornell.edu/
Francesca Grisoni @fragrisoni.bsky.social Associate Prof | AI for drug discovery | Eindhoven University of Technology | Previously ETH Zurich & UniMiB | she/her 🏳️🌈
Teresa Head-Gordon Lab @thglab.bsky.social Student-run THG Lab account @UC Berkeley. We develop physics-based and machine learning-based models for various systems. 
Kjell Jorner @valencekjell.com Assistant Professor of Digital Chemistry at @ethzurich.bsky.social. Making chemistry more sustainable within NCCR Catalysis. Views my own.
https://dcl.ethz.ch
https://www.valencekjell.com
hardmaru @hardmaru.bsky.social Co-Founder & CEO, Sakana AI 🎏 → @sakanaai.bsky.social
Visit → https://sakana.ai/
Willie Neiswanger @willieneis.bsky.social Assistant Professor in CS + AI at USC. Previously at Stanford, CMU. Machine Learning, Decision Making, AI-for-Science, Generative AI, ML Systems, LLMs.
https://willieneis.github.io
Gabriele Corso @gcorso.bsky.social PhD student @MIT • Research on Generative Models for Biophysics and Drug Discovery
Luca Naef @lucanaef.bsky.social Co-Founder & CTO, @vant_ai
Forbes 30u30 but won't go to jail | prev. ETH Zurich Stanford McKinsey
AI x Bio/Chem. vi/vim
Robert Pinsler @rpinsler.bsky.social AI for materials design at Microsoft Research AI for Science | Prev. University of Cambridge. Views are my own.
Seán Kavanagh @kavanaghsean.bsky.social https://sam-lab.net
Computational chemist, physicist, material scientist? Who knows...
Asst Prof in Simulation of Energy Materials at the University of Cambridge (Chemistry)
Formerly Environmental Fellow @harvard.edu
Dominique Beaini @dom-beaini.bsky.social Research Lead at @valenceai.bsky.social, Adjunct prof at @UMontreal and @Mila_quebec, interested in AI, deep learning, drug discovery, graphs, geometry, biology, chemistry, physics, philosophy, and the origin of life 🧠🦠
Aims to become a crazy scientist 👨🔬
Ruqi Zhang @ruqi-zhang.bsky.social Assistant Professor@PurdueCS | PhD@Cornell | Probabilistic machine learning, Bayesian deep learning, Sampling, MCMC
COSMO Lab @labcosmo.bsky.social Computational Science and Modelling of materials and molecules at the atomic-scale, with machine learning.
NeurIPS Conference @neuripsconf.bsky.social San Diego Dec 2-7, 25 and Mexico City Nov 30-Dec 5, 25. Comments to this account are not monitored. Please send feedback to townhall@neurips.cc.
Johannes Gasteiger🔸 @gasteigerjo.bsky.social Safe & beneficial AI.
Favorite papers at http://aisafetyfrontier.substack.com. Opinions my own.
Thomas Kipf @tkipf.bsky.social Research at Google DeepMind. Ex-Physicist. Controllable World Simulators (GNNs, Structured World Models, Neural Assets). TLM Veo Capabilities (Ingredients & more).
📍 San Francisco, CA
Yu Xie @yuxie.bsky.social Research Scientist @Microsoft AI for Science. Ph.D @Harvard, B.S. @PKU
@profvlilienfeld.bsky.social @profvlilienfeld.bsky.social 
Austin Tripp @austinjtripp.bsky.social (ML ∪ Bayesian optimization ∪ active learning) ∩ (drug discovery)
Researcher @valenceai.bsky.social
Details: austintripp.ca
Marta Skreta @martaowesyou.bsky.social UofT CompSci PhD Student in Alán Aspuru-Guzik's #matterlab and Vector Institute | prev. Apple
Rocío Mercado Oropeza @rociomer.bsky.social Assistant professor in Data Science and AI at Chalmers University of Technology | SciLifeLab Group Leader | PI for AI lab for Molecular Engineering (AIME) | ailab.bio | rociomer.github.io
Nathan C. Frey @ncfrey.bsky.social Research at Anthropic. Prev CTO & Co-Founder at Coefficient Bio (acq.). Ex-Genentech. Advisor to Atomscale & Guide Labs
ncfrey.com | ncfrey.substack.com
Brandon Amos @bdamos.bsky.social 🧙🏻♀️ scientist at Meta NYC | http://bamos.github.io
Mohamad Moosavi @mohamadmoosavi.bsky.social Asst. Prof. of Chemical Engineering at the University of Toronto| #AI4Science, #MachineLearning and #AI for the Chemical Sciences
Miles Cranmer @milescranmer.bsky.social AI + Astro/Physics. Assistant Prof at Cambridge.
astroautomata.com/
Justin Smith @justinsmith.bsky.social AI for chemistry and materials @ NVIDIA. Views and opinions expressed are my own.
Samuel Stanton @activelearner.bsky.social Principal Machine Learning Scientist @PrescientDesign @Genentech @Roche | @NYUDataScience PhD | developing AI agents for scientific discovery in biotech
Amy Lu @amyxlu.bsky.social AI for drug discovery at Isomorphic Labs. Prev: PhD @ UC Berkeley | 🇨🇦
Jeremy Howard @howard.fm https://Answer.AI & https://fast.ai founding CEO; previous: hon professor @ UQ; leader of masks4all; founding CEO Enlitic; founding president Kaggle; various other stuff…
PolymathicAI @polymathicai.bsky.social The PolymathicAI Collaboration is building generalist foundation models for science.
https://polymathic-ai.org/
Aron ⇋ e⁻ @aronwalsh.github.io Virtual Chemist; Liúdramán; Personal Opinions
Sergei V. Kalinin @sergei-imaging.bsky.social I like using machine learning to solve problems in physics, from discovering physical laws from observational microscopy data, designing and making better materials, and moving atoms by electron beams. Currently my group build automated microscopes.
Kirill Neklyudov @k-neklyudov.bsky.social Assistant Professor at Mila and UdeM
https://necludov.github.io/
Edwin Khoo @edwinksl.com DxT (Digital x Technology) Singapore AI Head, Bureau Veritas. Expertise: AI, data science, sustainability, energy, batteries #battchat. Past: Nippon Paint, A*STAR, MIT, Stanford. Location: Singapore. Website: edwinksl.com
Sebastian Dick @semodi.bsky.social Machine learning researcher and engineer @ D. E. Shaw Research. QM and ML force fields.
Taco Cohen @taco-cohen.bsky.social Deep learner at FAIR. Into codegen, RL, equivariance, generative models. Spent time at Qualcomm, Scyfer (acquired), UvA, Deepmind, OpenAI.
Stefano Martiniani @stemartiniani.bsky.social Asst. Professor of Physics, Chemistry, Mathematics, Neural Science at NYU | Simons Foundation Faculty Fellow | Open Science http://colabfit.org
martinianilab.org
Jason Munro @jsnmunro.bsky.social AI for advanced materials R&D | Co-Founder Atomscale | Prev. scientist and engineer for materialsproject.org @berkeleylab.bsky.social
James Stevenson @allaboutchemist.bsky.social Research engineer for CBRN (chemical, biological, radiological, and nuclear) responsibility at Google DeepMind.
Machine learner and quantum mechanic.
https://orcid.org/0000-0003-0950-7775
Jorge Bravo Abad @bravo-abad.bsky.social AI/ML for Science & DeepTech | PI of the AI for Materials Lab | Prof. of Physics at UAM. https://bravoabad.substack.com/
Theo Jaffrelot Inizan @theojaf.bsky.social Researcher at University of California Berkeley and Lawrence Berkeley National Lab.
I develop generative models and machine learning potential for material discovery
Nikhil Shenoy @nikhilshenoy.bsky.social Working on simulating molecules with AI @valenceai.bsky.social, @recursionpharma.bsky.social | Ex UBC, IIT Delhi
For more details: shenoynikhil.com
Vinay Hegde @hegdehog.bsky.social RS at Google DeepMind. Working at the intersection of AI/ML and materials science. Previous: Citrine Informatics, Northwestern. Personal account.
David Duvenaud @davidduvenaud.bsky.social Machine learning prof at U Toronto. Working on evals and AGI governance.
Magnus Petersen @omorfiamorphism.bsky.social DL × Computational Physics: Diffusion/Flow Matching for molecular dynamics, statistical physics for DL and vice versa! Cellular automata hobbyist 👾 Covino Lab
Aditi Krishnapriyan @ask1729.bsky.social Assistant Professor at UC Berkeley
Malte Franke @maltefranke.bsky.social Generative models for chemistry and materials science
Currently PhD student at ETH Zürich
Previously Dunia, MIT, EPFL, RWTH Aachen
Johannes Brandstetter @jobrandstetter.bsky.social Co-Founder & Chief Scientist @ Emmi AI. Ass. Prof / Group Lead @jkulinz. Former MSFTResearch, UvA_Amsterdam, CERN, TU_Wien
Philippe Schwaller @pschwllr.bsky.social Assistant Professor at EPFL, ML/AI-accelerated Chemistry & Synthesis | Educating the next generation of chemists and leading a fantastic team (https://schwallergroup.github.io) | Previously IBM Research / Uni Bern / Uni Cambridge / EPFL | he/his
Kevin K. Yang 楊凱筌 @kevinkaichuang.bsky.social Principal Researcher in BioML at Microsoft Research. He/him/他. 🇹🇼 yangkky.github.io
Gabe Gomes @gabegomes.bsky.social Research Scientist, X, The Moonshot Factory (fka Google X) | autonomous science designer | Assistant Professor (on leave), Carnegie Mellon University | h(e/im), views my own
David Rolnick @drolnick.bsky.social Assistant Professor in Computer Science, McGill University /
Mila Quebec AI Institute. Co-Founder and Chair, Climate Change AI. MIT Tech Review "Innovator Under 35". he/him/his
Jascha Sohl-Dickstein @jascha.sohldickstein.com Recently a principal scientist at Google DeepMind. Joining Anthropic. Most (in)famous for inventing diffusion models. AI + physics + neuroscience + dynamical systems.
Kyle Cranmer @kylecranmer.bsky.social Director Data Science Institute @UWMadison, Professor of Physics,
EiC @MLSTjournal. Physics, stats/ML/AI, open science.
David Pfau @davidpfau.com So far I have not found the science, but the numbers keep on circling me.
Views my own, unfortunately.
Jonas Köhler @jonkhler.argmin.xyz web @ https://argmin.xyz
interests: machine learning, ai4science, algorithms, coding
member of technical staff @ https://cusp.ai
past @ MSR, DeepMind, MPI-IS
home @ Heimbach (Gilserberg), Berlin, Europe
born @ 353 ppm
block toxicity
he/him
Frank Noe @franknoe.bsky.social Scientist, #MachineLearning and #AI for Moleculear Sciences. Scuba Diver. Loves @cecclementi.bsky.social
Marwin Segler @marwinsegler.bsky.social Machine Learning, {Org, Med, Comp} Chem, RL/Planning, AI-assisted Scientific Discovery & Creativity, Music. ELLIS Scholar. Team Lead at Microsoft Research AI for Science. 2xDad
Robert Palgrave @robertpalgrave.bsky.social Professor of Inorganic and Materials Chemistry at UCL. Director of UK National XPS Service.
Claudio Zeni @claudiozeni.bsky.social Applying machine learning to challenges in materials science.
Senior Researcher at Microsoft research AI for Science.
Views are my own
https://claudiozeni.pages.dev/
Andrew S. Rosen @andrewrosen.bsky.social Assistant Professor at Princeton. Quantum-chemical engineer and materials designer.
https://rosen.cbe.princeton.edu
Daniel Zuegner @danielzuegner.bsky.social Senior Researcher @msftresearch.bsky.social #AI for #Science.
Past: PhD @ TUM, internships @ Amazon AWS, Spotify.
Amateur Photographer in my free time.
Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social Chemistry professor at CMU. Connecting chemical sciences with AI #MachineLearning and automated experimentation. #tarheels fan. Care: #design, #photography #Ukraine #cats🐈 Rants are mine
Sam Blau @samblau.bsky.social Research scientist & computational chemist at Berkeley Lab using HT DFT workflows, machine learning, and reaction networks to model complex reactivity.
Günter Klambauer @gklambauer.bsky.social Deep Learning researcher | professor for Artificial Intelligence in Life Sciences | inventor of self-normalizing neural networks | ELLIS program Director
Valence Labs @valenceai.bsky.social Industrializing scientific discovery to radically improve lives.
Powered by @recursionpharma.bsky.social
Entalpic @entalpic.bsky.social We are an AI-driven company focused on discovering new chemical processes and materials to make industries more sustainable.
🌎: http://entalpic.ai
Nima Shoghi @nimashoghi.bsky.social ML PhD @ Georgia Tech
https://nima.sh
Hyunsoo @hspark1212.bsky.social Materials.AI | Research Associate at Imperial College London
Tanishq Mathew Abraham @iscienceluvr.bsky.social PhD at 19 |
Founder and CEO at @MedARC_AI |
Research Director at @StabilityAI |
@kaggle Notebooks GM |
Biomed. engineer @ 14 |
TEDx talk➡https://bit.ly/3tpAuan
Rose Yu @yuqirose.bsky.social Machine Learning Prof @UCSanDiego, #Physics-Guided #AI, MIT TR-35 Innovator. Website: roseyu.com
Simon Olsson @smnlssn.bsky.social Associate Professor at Chalmers. AI for molecular simulation and inverse design. WASP Fellow. ELLIS Member. https://userpage.fu-berlin.de/solsson/
RGB Lab @ MIT @rgblabmit.bsky.social Official Twitter for the Gómez-Bombarelli group at MIT DMSE | We use atomistic simulations and ML for accelerated materials design | Managed by group members.
http://gomezbombarelli.mit.edu
Ben Blaiszik @benblaiszik.bsky.social Group Leader - AI and data infrastructure for science at
UChicago/Argonne/Globus - UofIllinois alum. materials, chemistry, physics. Opinions are my own.🤖🔬
Michele Ceriotti @micheleceriotti.bsky.social Italian in Switzerland, @lab_COSMO PI. Husband of one, father of three. Increasing the entropy of the universe since 1982.
Jiayu Peng @jiayu-peng.bsky.social 彭嘉宇 (he/him) | Assistant Professor @UBuffalo | Data-driven design of materials and interfaces for 🤖 + ⚛️ →⚡ + 🧪 | ubwp.buffalo.edu/jiayu-peng-lab/
Chaitanya K. Joshi @chaitjo.bsky.social AI researcher excited about biomolecule design 🧬
PhD student at the University of Cambridge
Prev. at FAIR, Prescient Design, and MRC LMB
📝 https://chaitjo.substack.com
Jian Tang @tangjian.bsky.social Associate Professor at Mila. Working on Generative AI, Geometric Deep Learning for Protein Design, Multiomics
Yann LeCun @yann-lecun.bsky.social Professor a NYU; Executive Chairman at AMI Labs..
Researcher in AI, Machine Learning, Robotics, etc.
ACM Turing Award Laureate.
http://yann.lecun.com
Tim Duignan @timothyduignan.bsky.social Researcher at Orbital Materials. Working on molecular simulation with ML for chemical engineering applications.
Lila Sciences @lilasciences.bsky.social Building scientific superintelligence to solve humankind's greatest challenges.
Molly Gibson @mollygibson.bsky.social Building AI for Scientific Discovery
Origination Partner, Flagship Pioneering
Co-founder & President, Lila Sciences
Co-founder, Generate Biomedicines
Evan Spotte-Smith (they/them) @ewcss.info Ad Astra Fellow, Asst. Prof. of Digital Chemistry, @ucddublin.bsky.social |
Editor, @joss-openjournals.bsky.social |
Personal: ewcss.info |
Research group (@coreacter.org): CoReACTER.org |
ORCID: orcid.org/0000-0003-1554-197X |
All opinions mine
@wellingmax.bsky.social @wellingmax.bsky.social 
Hannes Stark @hannes-stark.bsky.social MIT PhD Student - ML for biomolecules - https://hannes-stark.com/
Michael Bronstein @mmbronstein.bsky.social DeepMind Professor of AI @Oxford
Scientific Director @Aithyra
Chief Scientist @ProximaBio
ML Lead @ProjectCETI
geometric deep learning, graph neural networks, generative models, molecular design, proteins, bio AI, 🐎 🎶
Janine George @molecularxtal.bsky.social Computational Chemist. 🦀🐍 Scientist at BAM
+ Professor FSU Jena. Only private opinions here.
Last name: German pronunciation. 🏳️🌈 she/they (sie).
@JaGeo on github
Simon Batzner @simonbatzner.bsky.social RS at at GDM, Science Team. Prev: Google Brain
Andrew Gordon Wilson @andrewgwils.bsky.social Machine Learning Professor
https://cims.nyu.edu/~andrewgw
Brandon M. Wood @bm-wood.bsky.social Research Scientist at Meta FAIR, working on AI for chemistry
Yoshua Bengio @yoshuabengio.bsky.social Working towards the safe development of AI for the benefit of all at Université de Montréal, LawZero and Mila.
A.M. Turing Award Recipient and most-cited AI researcher.
https://lawzero.org/en
https://yoshuabengio.org/profile/
AMLab @amlab.bsky.social The official account of the Amsterdam Machine Learning Lab (AMLab) at UvA, co-directed by Max Welling and Jan-Willem van de Meent.
Ekin Dogus Cubuk @ekindogus.bsky.social - V Alex Ganose @virtualatoms.bsky.social Lecturer in Chemistry at Imperial College London | Uses computers to simulate electrons
The Matter Lab @thematterlab.bsky.social The materials for tomorrow, today.
We are the Matter Lab at the University of Toronto, led by Professor Alán Aspuru-Guzik. Our group works at the interface of theoretical chemistry with physics, computer science, and applied mathematics.
Acceleration Consortium @accelerationc.bsky.social We're a global community accelerating the discovery and design of wide range of new materials, from renewable energy to drugs. Led by Alán Aspuru-Guzik at the University of Toronto.
Sulin Liu @sulinliu.bsky.social Postdoc at MIT. Generative models, inference, AI for science. Prev: Princeton, Meta, NUS. liusulin.github.io
Tian Xie @xie-tian.bsky.social Principal Research Manager & Project lead @ Microsoft Research AI for Science; AI for materials; Previously @ MIT, DeepMind, Google X. Views my own.