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
Stu Cantrill @stuartcantrill.com Husband, Dad, PhD, pedant, former Chief Ed of @natchem.nature.com, now Editorial Director at @NaturePortfolio.nature.com. Wine, chemistry, publishing, words & snark. Views ranty, but all mine. #ContaminatedBlood victim (affected). He/Him
<Matteo | Cavalleri> <He | Him | Dr> @physicsteo.bsky.social The twitter-er formerly known as @physicsteo. | Recovered Quantum Mechanic, now editing the machines that do the physics.| Brooklynite from 🇮🇹 via 🇪🇸, 🇸🇪 & 🇩🇪. | EiC @Wiley.
Portfolios: http://matteo.cavalleri.eu & https://akanaba.org/teowaits
Ellis Crawford @elliscrawford.bsky.social Scientific Editor, RSC. Views my own.
Background in computational chemistry and education.
Sci-fi, blackgaze, queer horror books, MMOs
Daniel Frankel @cyberplasm.bsky.social Scientist and engineer. Interested in understanding complex biological systems. Still very interested in the naked mole-rat and ion channels. Recently ex academic. Working in a synthetic biology start up. Loves thermodynamics.
G. Andrés Cisneros @cisnerosres.bsky.social Professor #compbiophys #compchem @UT_Dallas
QM/MM force fields DNA rep./modif., cancer biomarkers, ionic liquids, #SACNAS, views my own, he/él 🇲🇽🇺🇸
Francesco Turci @fturci.bsky.social Lecturer in Physics, University of Bristol (UK) 
<Joaquin | Barroso> @joaquinbarroso.bsky.social CompChemist. Baseball fanatic. Casual cyclist. Dad. #CompChem -> https://joaquinbarroso.com
Stijn De Baerdemacker @cortogantese.bsky.social The reason why the sky is blue is #quantum. The reason why it is sometimes pink is sunsets. #theochem #xai #qubits #quovadis
Most sunsets observed in #Fredericton 🍁
Emilio Martinez-Nunez @emiliomart.bsky.social Professor of Physical Chemistry
Computational and Theoretical Chemist
https://github.com/emartineznunez/AutoMeKin
Tim Gould @timgouldsci.bsky.social @timgould_scienc on twitter
Rachel Crespo Otero @rcrespootero.bsky.social Computational Chemist. Associate Professor at UCL. Associate Editor for the Journal of Materials Chemistry C and Materials Advances (RSC).
Peter Knowles @cwantwm.bsky.social Quantum chemist at Cardiff
Karel "CaCO3" Berka @krapnik.bsky.social theoretical physical chemist, molecular modeller and chem- and bioinformatician - #AlphaFoldology enthusiast
Palacky University Olomouc, ORCID:0000-0001-9472-2589 #boardgamegeek (tweets my own) #ELIXIRCZ
Dan Gezelter @gezelter.bsky.social Thinks about chemical education, theoretical chemistry, open science, molecular dynamics, and ice. The first “Dr. Who” for the Jmol team, Bagpiper, Dad. Chemistry Professor & Department Chair @ University of Notre Dame. Posts are my own.
Pierpaolo Morgante (He/His) @piermorgante.bsky.social Content development editor @rsc.org focusing on North America. Theoretical chemist. LEGO fan. #DFT #compchem #chemistry #DogsofCompChem #Quantum
Proud member of #ChemSky
Personal+work account (all views my own)
📍Washington, DC metro area
Frank X. Vázquez @fxvzquez.bsky.social Theorist, usually chemistry.
Assoc. Prof @StJohnsU Chemistry.
Pronouns: he/him/él
Mexican American. 🇲🇽🇺🇸
Michael Fischer @zeolitemifi.bsky.social Scientist working at the University of Bremen (Faculty of Geosciences)
#mineralogy #crystallography
#zeolites #compchem #adsorption
Cole Group @colegroupncl.bsky.social We are a computational research group at Newcastle University led by #UKRIFLF Dr Danny Cole specialising in atomistic simulations in medicinal chemistry and biology https://blogs.ncl.ac.uk/danielcole/
Carlo Camilloni @carlocamilloni.bsky.social Associate professor at the University of Milano.
Biophysics and computational structural biology.
https://compsb.unimi.it
Developer @plumed.org
https://orcid.org/0000-0002-9923-8590
Lars Bock @larsvbock.bsky.social Theoretical and computational physicist working on ribosomes and antibiotics - atomistic simulations, statistical physics and ML. Project leader at the MPI for Multidisciplinary Sciences
https://t.co/1ecLGaOjXB 🚴
Fred Pontes @serestranho.bsky.social Ich habe nichts zu sagen!
Postdoc at University of Leeds #computationalchemistry particularly interested in #molecularmodelling, #ionchannels and #antimicrobialresistance #nanopores
queer (he/him) 
Robert M @rmcgibbo.bsky.social Work: GPUs go brrr
Life: with @linmeneguin in Brooklyn
Alex MacKerell @alexmackerell.bsky.social Computational chemistry and biophysics. Empirical force fields, CADD, RNA, carbohydrates, and methods developments including SILCS (site identification by ligand competitive saturation, See SilcsBio LLC) and enhanced-sampling GCMC. And I surf....
Chris Oostenbrink @mms-boku.bsky.social Computational chemist at the Institute for Molecular Modeling and Simulation at BOKU in Vienna. 
Justin Lemkul @justinlemkulvt.bsky.social Associate Professor of Biochemistry at Virginia Tech. Comp Chem, CADD, and Drude FF contributor. Opinions my own. Go Hokies!
Max Epstein @donmeps.bsky.social Computational chemist in NYC
Gerald Monard @gmonard.bsky.social Computational Chemistry & High-Performance Computing.
Former Professor & HPC Center Director.
Now Senior Microsoft Quantum Engineer.
Views are my own.
Charlles Abreu @charlles.bsky.social Research Scientist @MIT
Former ChemE Prof @UFRJ and Principal Scientist @RedesignScience. #CompChem #ML4Chem #ChemSky
Jessica Andreani @jessicaandreani.bsky.social Researcher in computational biology / bioinformatics at @i2bcparissaclay.bsky.social 🇫🇷
Protein-protein, protein-RNA & protein-DNA interactions, structure & evolution
ML & DL
Biology of genome maintenance
Women/diversity in science
Personal account- V Alex Ganose @virtualatoms.bsky.social Lecturer in Chemistry at Imperial College London | Uses computers to simulate electrons
@laurenlporter.bsky.social @laurenlporter.bsky.social Investigates shapeshifting proteins with computation and experiment. Tenure-track. Mother of two. Foodie. Yoga lover. Opinions are mine.
Sylvain Gigan @sylvaingigan.bsky.social Prof. Sorbonne Université / @picolablkb.bsky.social / @lkblab.bsky.social | ENS Paris | Interested in Physics, but also imaging, computing, quantum optics and in the beauty and applications of light in general | proud dad & Husband | he/him
Martin Stoermer @martinstoermer.bsky.social I do Medicinal Chemistry for viral proteases. Ginger cat and golden retriever dad. Football and non-cycling cycling fan. Chronic pain and immune compromised scientist on the slippery slope to retirement.
📍Brisbane, Queensland, Australia
Mike Jirout @jirout.bsky.social Passionate about health & medicine • tech • coffee & tea lover 🇦🇹🇪🇺
Roberto Chica Lab @chicalab.bsky.social Our research group at the University of Ottawa specializes in computational enzyme design.
mysite.science.uottawa.ca/rchica/
Marc Lensink @marclensink.bsky.social CNRS scientist computational molecular biology. Mostly talking about life, travel, science and board games, unless it's something else. 
Julia Montgomery 🪷 @jmaemontgomery.bsky.social computational protein engineering scientist 🧪
membrane protein enthusist, tamer of enzymes.
cookin' up cool science and even better recipes.
(she/her)
Sijia Dong @sijiadong.bsky.social Assistant Professor of Computational/Theoretical Chemistry @Northeastern University (Boston) | https://sdonglab.org | Twitter: @sijia_dong
Diptarka Hait @fullcialchemist.bsky.social Theoretically, chemist. Asst. Prof. of Chemistry, Columbia University and Associate Research Scientist, Flatiron Institute. https://haitgroup.com/
Daniel Saltzberg @saltzberg.bsky.social Computational structural biologist at OerthBio developing next generation agriculture products using protein degraders.
Just trying to keep up with the science and get my kids to bed on time.
Jakoah Brgoch @brgoch.bsky.social Associate Prof. occupying space somewhere between chemistry and materials science using synthesis, characterization, computation, and machine learning at the University of Houston
Henrique C. S. Junior @hcsj.bsky.social Assistant professor at UFRRJ. Computational chemist from Rio de Janeiro. My thing is inorganic and photochemistry. I do some python. I play some blues. This is my personal account. Opinions are my own.
@reinimau.bsky.social @reinimau.bsky.social Professor of #compchem/phys, University of Warwick & University of Vienna
Surface Science, nonadiabatic/quantum dynamics, ML/AI
Oliver Beckstein [he/him] @orbeckst.bsky.social Computational biophysicists at Arizona State University; MDAnalysis (@MDAnalysis.bsky.social) developer. Opinions my own.
Research Group: https://becksteinlab.physics.asu.edu/
MDAnalysis: https://www.mdanalysis.org/
Thomas Coudrat @tomsilico.bsky.social Computational chemistry and AI for drug design in biotech #compchem | CSIRO, Melbourne AU
Marcos Veríssimo Alves @mverissi.bsky.social Solid-state computational physicist turned theoretical enzymologist/computational chemist. Cat dad of three.
Alexander Rose @asrose.bsky.social Scientific software engineer & computational structural biologist, #molstar web molecular graphics developer.
Felippe Colombari @colombarifm.bsky.social Computational Chemist
Molecular Dynamics | Quantum Chemistry | Machine Learning
Christina Bergonzo 🧬 @cbergonz.bsky.social Research Chemist. Food motivated. Being a scientist/mom takes up all my time. She/her. #compchem Views are my own!
Carlos M. Jimenez-Muñoz @michael11.bsky.social PhD. candidate in Theoretical Chemistry at TU Darmstadt 🇩🇪 I Dipl.-Chem at Yachay Tech🇪🇨 | Pelotero ⚽️ y Calistenista 🧘 | #ChemSky
George Giambasu @ggiambasu.bsky.social Theoretical chemist.
Aniruddha Seal @aniruddha.bsky.social UChicago Theoretical Chemistry PhD Student
https://sites.google.com/view/aniseal/
Laura McCaslin @lauramccaslin.bsky.social New PI in theoretical chemical physics at Sandia Natl. Labs. Studying photodynamics in molecules & materials. All views mine.
FJ @farzanejp.bsky.social Postdoc @data science and AI division
#compchem/Molecular Dynamics/Protein Simulation #GROMACS #AI4science
#chemsky #compchemsky
Vale Cofer-Shabica @vale.science 
Steven A. Lopez @stevenalopez.bsky.social Computational photochemist -Associate Professor of Chemistry at Northeastern University (he/his 🏳️🌈)
Daniel Álvarez Salmoral @alvarezsalmoral.bsky.social PhD Candidate at @NKI_nl in Structural Bioinformatics - Cancer Research | Perrakis lab |
Interest in AI | Computational Biology, Statistics, Protein Prediction & Design 🖥️🧬
AlphaBridge web server: https://alpha-bridge.eu/
Attila Cangi @attilacangi.bsky.social Head of #MachineLearning for #Materials Design | @hzdr.bsky.social
#physics #materialsscience #compchem #ml4science #AI #ml | https://sites.google.com/view/mlmd/
Bess Vlaisavljevich @bessvlai.bsky.social #CompChem #Radiochem at the University of Iowa. Loves cats and avoiding the news. UMN Alum. Former Air National Guard member. 
Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social UMN ChemProf Emeritus. Army vet. MOOC vet. Cancer vet. Dad of 3(🙎)/2(🐈⬛). Chicagoan. Armed with a keyboard; eerily immune to shame. NOT speaking for UL Research Institutes here.
Laura Gagliardi @gagliardilaura.bsky.social Professor at the University of Chicago. Previously at U Minnesota and U Geneva. From Italy. I value a culture of diversity and solidarity.
https://gagliardigroup.uchicago.edu/
Shantanu Singh @shantanu-singh.cc computation biology, drug discovery, computer vision, microscopy, statistics, machine learning, all happening at https://carpenter-singh-lab.broadinstitute.org/
Kasper Tolborg @kaspertolborg.bsky.social Computational materials chemist | Tenure-Track Assistant Professor at Aalborg University | Previously Imperial College London and Aarhus University
Chris J. Maddison @cmaddis.bsky.social Asst. Prof. in Machine Learning at UofT. #LongCOVID patient.
https://www.cs.toronto.edu/~cmaddis/
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
Mohammed AlQuraishi @moalquraishi.bsky.social MLing biomolecules en route to structural systems biology. Asst Prof of Systems Biology @Columbia. Prev. @Harvard SysBio; @Stanford Genetics, Stats.
Hadrien Mary @hadim.bsky.social 🔬 Deputy CTO @ BeLiver | 🧬 Decoding Biology for Precision Oncology | Former @valence_ai @RecursionPharma | 🌴 https://linktr.ee/hadrien.mary 
Rob Jackson @robajackson.bsky.social Emeritus Reader in Computational Solid State Chemistry @ Keele University (UK). Chair, RSC North Staffs Local Section. CAMRA Potteries Pubs Officer/Webmaster. UK Labour. Trombone player. #Ingress and #PokemonGo. robajackson.com, boomnet.wordpress.com.
John Chodera @jchodera.bsky.social Achira | http://achira.ai
Research laboratory | http://choderalab.org
Antiviral drug discovery for pandemics | http://asapdiscovery.org
OpenADMET | http://openadmet.org
Employer-mandated disclaimer: http://choderalab.org/disclaimer
Pronouns: he/him
Alán Aspuru-Guzik @aspuru.bsky.social Professor of Chemistry and Computer Science
University of Toronto
Faculty member, Vector Institute
Director, Acceleration Consortium
Senior Director of Quantum Chemistry NVIDIA
My views expressed here are personal and are not those of my employers.
Per-Ola Norrby @peonor.bsky.social Chemist, husband, father, singer. Sustainability, catalysis, stereochemistry, predictive modeling. Senior Principal Scientist @astrazeneca.bsky.social Gothenburg. he/him
Martin Vögele @martinvoegele.bsky.social Computational Biophysicist, Amateur Photographer, History+Language Nerd.
All views my own.
Website: https://martinvoegele.github.io/
Andrew S. Rosen @andrewrosen.bsky.social Assistant Professor at Princeton. Quantum-chemical engineer and materials designer.
https://rosen.cbe.princeton.edu
Christoph Dellago @chhdellago.bsky.social Physicist, professor @univie.ac.at, computational physics, statistical mechanics, machine learning, soft matter, biking, hiking, skiing, *320 ppm. 🇪🇺
Kim Jelfs @jelfschem.bsky.social Professor in Computational Materials Chemistry at Imperial College (she/her).
Jean-Philip Piquemal @jppiquem.bsky.social Professor of Theoretical Chemistry @sorbonne-universite.fr & Director @lct-umr7616.bsky.social| Co-Founder & CSO @qubit-pharma.bsky.social (My Views)
https://piquemalresearch.com | https://tinker-hp.org
Peter Kenny @pwk2024.bsky.social Slayer of soucouyants but terrified of douens, centipedes and ceiling fans
Blog (Molecular Design): https://fbdd-lit.blogspot.com/
Geoff Hutchison @geoffhutchison.net Chemist, Scientist, Husband, Dad, Runner, Teacher. I develop Avogadro + OpenBabel to find new materials for energy applications @Pitt_Chemistry he/him
Martijn Zwijnenburg @zwijcompchem.bsky.social Engineer pretending to be a Computational Chemist working on how light and stuff interact at University College London - husband of @jelfschem.bsky.social - all views are my own 🇳🇱🇪🇺🇬🇧
Ariane Nunes Alves @anunesalves.bsky.social Computational Biochemist (ligand binding kinetics, crowding)
Lead Researcher at the Brazilian Center for Research in Energy and Materials
Associate Editor at the Journal of Chemical Information and Modeling
Brazilian in Germany
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
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
Markus Sitzmann @markussitzmann.bsky.social #scientist #cheminformatics #datascience #patents #FIZKarlsruhe
Grimme Lab @grimmelab.bsky.social Development and application of efficient computational chemistry methods - based @unibonn.bsky.social.
This account is managed by group members of Prof. Stefan Grimme.
Guillem Simeon @guillemsimeon.bsky.social AI scientist @ Mistral AI. AI for science.
Paris 🏳️🌈
Christoph Jacob @christophjacob.eu Professor for Theoretical Chemistry at TU Braunschweig
http://www.christophjacob.eu
Gerard JP van Westen @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.
Bernardo de Souza @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
Matt Swain @mcs07.bsky.social Software and cheminformatics for drug discovery. Working at D. E. Shaw Research.
Thiago Reschützegger @thiagoreschutz.bsky.social A chemical engineer working on AI for Science.
🇧🇷🇺🇾
Jan @dermewes.bsky.social Scientist, chemist, brewer, and dad working on the holy deep-blue grail of #OLED because: "Computers don't invent molecules, humans do!"
Kevin Jablonka @kjablonka.com Trying to teach computers how to design materials. Leading a research group at FSU Jena/HIPOLE Jena.
Increasing entropy since 1996.
COSMO Lab @labcosmo.bsky.social Computational Science and Modelling of materials and molecules at the atomic-scale, with machine learning.
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
Jan H. Jensen @janhjensen.bsky.social Computational chemist at the University of Copenhagen #compchem
Liz Decolvenaere @tallakahath.bsky.social Computational chemist with a focus on QM, Force Fields, and how ML can aid in both. Also: Cosplayer, LARP writer, birder, occasional science communicator, and several other things. She/they.
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
Stephen J Jenkins @jnknssj.bsky.social Professor at Cambridge University, Fellow of St Edmund's College, Student of Everything Else. Posting in a personal capacity; opinions and photographs my own.
www.ch.cam.ac.uk/person/sjj24
orcid.org/0000-0001-9362-9665
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