ML, AI & Chemistry
Intersection of ML, AI and Chemistry
Created by
@marwinsegler.bsky.social
@wtreyde.bsky.social
PhD student at the University of Oxford 💻 Computational chemistry & ML for drug discovery 💊 Previously Columbia & Heidelberg
@reiswoman.bsky.social
Bren Professor of Chemistry, Norman Davidson Leadership Chair, Caltech http://reismangroup.caltech.edu/
@felix-s-k.bsky.social
Assistant Professor of Digital Chemistry (@uni-wuppertal.bsky.social) – building digital tools for synthesis and catalysis. Former: U Toronto (Postdoc) | U Münster (PhD) | MIT (Visiting Researcher) https://fsk-lab.github.io
@danielzuegner.bsky.social
Senior Researcher @msftresearch.bsky.social #AI for #Science. Past: PhD @ TUM, internships @ Amazon AWS, Spotify. Amateur Photographer in my free time.
@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 👨🔬
@xuhuihuangchem.bsky.social
Hirschfelder Chair, Professor of Chemistry, University of Wisconsin-Madison, Director, Theoretical Chemistry Institute, Theoretical chemistry and Biophysics, previously at HKUST, https://huang.chem.wisc.edu/
@austinjtripp.bsky.social
(ML ∪ Bayesian optimization ∪ active learning) ∩ (drug discovery) Researcher @valenceai.bsky.social Details: austintripp.ca
@mattschap.bsky.social
Prof @ U. Toronto - PI @ SGC - CACHE challenges - Computational chemistry- Structural bioinformatics - Biophysics
@maziarz.bsky.social
Principal Researcher at Microsoft Research AI for Science, ML for Drug Discovery, ex Google AI & tensorflight
@kevinpgreenman.bsky.social
🤖 AI for Science 🌟☧ Assistant Professor @CathInstTech 🎓 Ph.D. @MITChemE ’24 (RGB Lab) 💊💻 Ex: @MSFTResearch & @EliLillyandCo & Chemprop maintainer 🎓 B.S.E. @UMichChE ’19
@bengioe.bsky.social
Staff ML Scientist @valenceai.bsky.social Labs/Recursion Pharma, Mila GFlowNets, molecules & stuff https://folinoid.com
@20questions.one
Co-founder of Exscientia, now free agent at 20Questions Ltd. | AI drug design | Cheminformatics | active learning | mentoring | innovation
@ai-drugs.bsky.social
AI/computational drug discovery. Consultant/scientific advisor. Former professor. Silicon Valley.
@gklambauer.bsky.social
Deep Learning researcher | professor for Artificial Intelligence in Life Sciences | inventor of self-normalizing neural networks | ELLIS program Director
@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
@cheminformania.com
I like chemistry, computers and drug discovery. Sometimes blogs about cheminformatics, ML and neural networks for chemistry at cheminformania.com. Open source fanatic and science preprinter.
@griffen-ed.bsky.social
husband, father, son, brother, computational medicinal chemist, anti-infective drug discovery, perpetually curious, apprentice akidoka, school governor @MedChemica, @covid_moonshot, @asap_discovery
@alvascience.bsky.social
Software Solutions for Cheminformatics and QSAR https://www.alvascience.com/ #QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem
@bearnshaw.bsky.social
Father, husband, human, founding fellow @recursionpharma, scientific director @valencelabs, adjunct professor & senior fellow @UUtah
@jdijkman.bsky.social
Infusing statistical physics with machine learning to describe molecular fluids. PhD Candidate at UvA with Max Welling, Jan-Willem van de Meent and Bernd Ensing.
@jmtomczak.bsky.social
Group Leader, Generative AI | NeurIPS 2024 Program Chair | Principal Scientist & Director | Founder of Amsterdam AI Solutions
@rdkbio.bsky.social
🧬 Structural Bioinformatics | 💊 AI/ML for Drug Discovery | Geometric DL 🔬 @iocbprague.bsky.social, prev. PhD @cusbg.bsky.social @mff.unikarlova.cuni.cz @charlesuni.cuni.cz
@rohangorantla.bsky.social
Developing ML methods for Drug Discovery @ Novartis 🧬💻 | prev: PhD student @ University of Edinburgh with Toni Mey
@andreasbender.bsky.social
Cheminformatics, bioinformatics, drug discovery, computational life sciences etc - for more information please see https://andreasbender.de Proud editor of the 'Cambridge Cheminformatics Newsletter' - please see https://www.drugdiscovery.net
@benblaiszik.bsky.social
Group Leader - AI and data infrastructure for science at UChicago/Argonne/Globus - UofIllinois alum. materials, chemistry, physics. Opinions are my own.🤖🔬
@benedekfabian.bsky.social
ML for Science | Currently at CharmTx | Previously at BenevolentAI
@claudiozeni.bsky.social
Applying machine learning to challenges in materials science. Senior Researcher at Microsoft research AI for Science. Views are my own
@whgao.bsky.social
@caswognum.nl
Trying to teach machines (and myself) drug discovery at Valence Labs and Polaris. www.caswognum.nl 🇳🇱🇨🇦
@aronwalsh.github.io
Virtual Chemist; Professor #ImperialCollege; Editor #JACS; Liúdramán; Personal Opinions; He/Him
@evigkeka.bsky.social
Molecular modeler @Sanofi, #AppliedMathematics, #MolecularSimulations and #DrugDesign. Tango dancer and world traveler.
@aromaticist.bsky.social
Computational chemistry prof using phys org and machine learning to study aromatic molecules; mom; opera singer; music-lover; bookworm; cupcake connoisseur.
@tfgg.me
Research Engineer at Google DeepMind. AlphaFold, LLMs, Physics and Civic Tech. tfgg.me
@fjduarte.bsky.social
Computational Chemist. Associate Professor at the University of Oxford. Organic Chemistry Fellow at Hertford College. 🇨🇱
@jonasbostrom.bsky.social
Seasoned drug designer. Former Big Pharma (AZ). Leading Cheminformatics & Data Science team in US biotech (Treeline). Based in Göteborg, Sweden.
@gjpvwesten.bsky.social
KNCV Gold Medal 2023. Exploring drug space with AI 💪, Professor of AI & Med Chem in Leiden, Computational Drug Discovery, http://cddl.nl, Opinions are my own.
@johanneskaestner.bsky.social
Computational chemistry professor at @unistuttgart.bsky.social simulating reaction mechanisms, atom tunneling, astrochemistry, MachineLearning. https://www.uni-stuttgart.de/theochem/kaestner
@hadim.bsky.social
🔬 Deputy CTO @ BeLiver | 🧬 Decoding Biology for Precision Oncology | Former @valence_ai @RecursionPharma | 🌴 https://linktr.ee/hadrien.mary
@drgregbowman.bsky.social
Scientist. Christ-follower. Prof @UPenn. Director of Folding@home. Legaly blind. Father.
@thiagoreschutz.bsky.social
A chemical engineer that likes inverse design/modeling, dynamical systems, neural networks, thermodynamics, statistics etc. (whatever etc. means) 🇧🇷🇺🇾
@jan.hermann.name
Computational chemistry & physics, electrons, deep learning 🚲☕️♟️ Microsoft Research AI for Science · https://jan.hermann.name
@simonbatzner.bsky.social
Senior RS at DeepMind. Likes deep learning, supercomputing, physics. Prev: Google Brain, Harvard, MIT, NASA
@bernadsz.bsky.social
Nature lover. Curious turned scientist. Part of the ORCA development team. Now bringing Quantum Theory and Molecular Physics to the real world at @faccts-orca.bsky.social https://scholar.google.com.br/citations?user=U6szjgMAAAAJ&hl=pt-BR
@mcs07.bsky.social
Software and cheminformatics for drug discovery. Working at D. E. Shaw Research.
@johnparkhill.bsky.social
Senior director of machine learning @ Terray Therapeutics (https://www.terraytx.com/). Father. NSF CAREER award giver-upper. Gibe and gambol enjoyer. Refugee from https://x.com/j0hnparkhill. http://bbgky.net
@dr-ghill.bsky.social
Theoretical chemist. Research interests in optimisation (basis sets) and using AI/ML in sustainable chemistry Teaching interests in digital chemistry and active learning
@robincorey.bsky.social
Assistant Professor in Pharmacology at University of Bristol | GPCRs and ion channels | molecular modelling and simulation | drugs and lipids
@gdefabritiis.bsky.social
Computer Simulations, Computational Intelligence, AI. Research professor and interim CEO acellera.com. Lab: www.compscience.org Scholar: https://scholar.google.com/citations?hl=en&user=-_kX4kMAAAAJ&view_op=list_works&sortby=pubdate
@srijitseal.com
Senior Chemøinformatician at Merck | Postdoc@Broad Institute of MIT and Harvard, Cambridge(MA) | PhD@University of Cambridge(UK) | AI, Image Analysis, bioML, -omics data, and Cell Painting for drug discovery. srijitseal.com/tools
@jpottel.bsky.social
Toddler/Baby Dad | Comp. Chemist | CEO | MolForecaster | previous: PDF @UCSF, PhD @McGillChemistry | 🇨🇦 | Montrealer | Sports fan | all opinions are my own.
@rmcgibbo.bsky.social
Work: ML, optimization, fast computers. Life: with @linmeneguin in Brooklyn
@samblau.bsky.social
Research scientist & computational chemist at Berkeley Lab using HT DFT workflows, machine learning, and reaction networks to model complex reactivity.
@labcosmo.bsky.social
Computational Science and Modelling of materials and molecules at the atomic-scale, with machine learning.
@pseudomanifold.topology.rocks
Dad · Geometry ∩ Topology ∩ Machine Learning Professor at University of Fribourg While #geometry & #topology may not save the world, they may well save something that is homotopy-equivalent to it. 🏠 https://bastian.rieck.me/ 🏫 https://aidos.group
@ihaque.bsky.social
CTO at Kimia Therapeutics. Formerly SVP AI at Recursion. https://ihaque.org https://x.com/ImranSHaque
@pwk2024.bsky.social
Slayer of soucouyants but terrified of douens, centipedes and ceiling fans Blog (Molecular Design): https://fbdd-lit.blogspot.com/
@andrew.diffuse.one
Head of Sci/cofounder at futurehouse.org. Prof of chem eng at UofR (on sabbatical). Automating science with AI and robots in biology. Corvid enthusiast
@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
@greglandrum.bsky.social
Cheminformatician, developer, climber, runner, hiker, cook ORCID: 0000-0001-6279-4481
@vlderinger.bsky.social
Computational chemist, curious about the atomic-scale structure of materials & ML for chemistry. Associate Professor at the University of Oxford
@bettinagkeller.bsky.social
Theoretical and Computational Chemistry, Professor @FU_Berlin
@janhjensen.bsky.social
Computational chemist at the University of Copenhagen. Editor-in-Chief PeerJ Physical Chemistry. #compchem
@guillemsimeon.bsky.social
(He/him) Physicist. Machine learning and atoms @ Microsoft Quantum. 🏳️🌈
@rommieamaro.bsky.social
Professor at UC San Diego. Computational biophysics, biology, chemistry. Multiscale modeler. Viruses. Cancer. Co-Director of the Airborne Institute.
@geoffhutchison.net
Chemist, Scientist, Husband, Dad, Runner, Teacher. I develop Avogadro + OpenBabel to find new materials for energy applications @Pitt_Chemistry he/him
@francesarnold.bsky.social
Engineer/scientist, Nobel Prize in Chemistry 2018 I love evolution, enzymes, protein engineering, AI Linus Pauling Professor at Caltech
@hannes-stark.bsky.social
MIT PhD Student - ML for biomolecules - https://hannes-stark.com/
@gcorso.bsky.social
PhD student @MIT • Research on Generative Models for Biophysics and Drug Discovery
@mohamadmoosavi.bsky.social
Asst. Prof. of Chemical Engineering at the University of Toronto| #AI4Science, #MachineLearning and #AI for the Chemical Sciences
@flaviucipcigan.bsky.social
Building AIs for scientific discovery at IBM Research & AI Alliance. Discovered antibiotics and materials for carbon capture. Tango dancer. See more at flaviucipcigan.com. Opinions my own.
@rborza.bsky.social
PhD Candidate at Netherlands Cancer Institute〡 Curious about AI Biology, Synthetic Biology, and Protein Design 🔬〡 Bioillustration using Blender🧬〡 🇪🇸 🇳🇱 https://beacons.ai/rborza
@herreslab.bsky.social
Chemistry passionist combining bioinorganic chemistry with sustainable polymerisation catalysis and chemical data management for ML at RWTH Aachen University, Germany https://www.bioac.ac.rwth-aachen.de/
@skepteis.bsky.social
Computer scientist, Bioinformatician, PhD in Chemistry and Molecular Sciences. Working on the above as an Assistant Prof at WUR. Interested in all the sciences. Materialist. Fan of cats, Punk Rock, and Hockey.
@moalquraishi.bsky.social
MLing biomolecules en route to structural systems biology. Asst Prof of Systems Biology @Columbia. Prev. @Harvard SysBio; @Stanford Genetics, Stats.
@anunesalves.bsky.social
Computational biochemist (ligand binding kinetics, crowding) Junior group leader at the Technical University Berlin Associate editor at the Journal of Chemical Information and Modeling Brazilian in Germany
@peonor.bsky.social
Chemist, husband, father, singer. Sustainability, catalysis, stereochemistry, predictive modeling. Senior Principal Scientist @astrazeneca.bsky.social Gothenburg. he/him
@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
@nathanbroon.bsky.social
Director of #DigitalChemistry #Healx living in #Aarhus #Denmark • Chair @UKQSAR • FRSA FRSB FRSC https://scholar.google.com/citations?user=N0-4IgoAAAAJ
@supersciencegrl.co.uk
Digital chemist & chemistry automation nerd | Lives in a historical canalside cottage | "Aggressively sciency" | Views are mine | She/they. Macclesfield, UK
@martinvoegele.bsky.social
Computational Biophysicist, Amateur Photographer, History+Language Nerd. All views my own. Website: https://martinvoegele.github.io/
@jjimenezluna.bsky.social
Senior researcher @msftresearch.bsky.social - views my own | Prev. @ethzurich.bsky.social @upf.edu | ∇⌬ | De sevillanas manners 💃
@lindorfflarsen.bsky.social
Protein and coffee lover, father of two, professor of biophysics and sudo scientist at the Linderstrøm-Lang Centre for Protein Science, University of Copenhagen 🇩🇰
@jelfschem.bsky.social
Professor in Computational Materials Chemistry at Imperial College (she/her).
@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
@invemichele.bsky.social
Computational physicist at https://peptone.io PhD @GroupParrinello, PostDoc @franknoe.bsky.social Disordered Proteins, AI for Science, Molecular Dynamics, Enhanced Sampling 🔗 https://scholar.google.com/citations?user=fnJktPAAAAAJ
@gabegomes.bsky.social
autonomous science & digital molecular designer | assistant professor @cmu with @gpggrp.bsky.social | https://gpggrp.com | https://aithera.ai | h(e/im), views my own