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.
Andrew MacBride @amacbride.com biology + computers + a leavening of snark | 👨👨👧👧🏳️🌈| nanomedicine | cancer genomics 🧬 | ML | biomaterials | #compchem #matsky #chemsky #ai4science #materialsinformatics #md | startups | @Cal 🐻 @Stanford @UniversityOfOxford @OxfordNano (swimsf on the Bad Place)
Xin@QuantumChem @xinquantum.bsky.social Computational Chemist
@NJ/NYC
Github: https://github.com/XinChenQC
Paulo E. Abreu @g0shie.bsky.social Professor of Chemistry@Universidade de Coimbra. Chemistry, cooking, clarinets, symmetry, music, art, computers and programming all make me tick!
https://orcid.org/0000-0003-2393-0203
Alex Thiery @alexxthiery.bsky.social Associate Prof. in ML & Statistics at NUS 🇸🇬
MonteCarlo methods, probabilistic models, Inverse Problems, Optimization
https://alexxthiery.github.io/
Fernando Pérez @fernandoperez.org Open source, open science, AI in science for earth/ice and healthcare. IPython creator, @projectjupyter.bsky.social and 2i2c.org co-founder.
Prof @ UC Berkeley Stats, director of @ucbids.bsky.social, co-director @schmidtdse.bsky.social; LBL scientist.
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.
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
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. 
Simons Institute for the Theory of Computing @simonsinstitute.bsky.social The world's leading venue for collaborative research in theoretical computer science. Follow us at http://YouTube.com/SimonsInstitute.
Tim Duignan @timothyduignan.bsky.social Researcher at Orbital Materials. Working on molecular simulation with ML for chemical engineering applications.
Chemical Science @chemicalscience.rsc.org Flagship journal for @rsc.org. Open access, all topics in chemistry. chemicalscience-rsc@rsc.org 🌐 Website: rsc.li/chemscience
Achira @achira-ai.bsky.social Achira is building atomistic foundation simulation models to power the future of drug discovery.
http://achira.ai
Aydın Buluç @aydozz.bsky.social Senior Scientist (Computing) at Lawrence Berkeley Lab, Adjunct Faculty (EECS) at UC Berkeley. https://people.eecs.berkeley.edu/~aydin/
Josh Rackers @joshrackers.bsky.social It's not what you look like when you're doin what you're doin- it's what you're doin when you're doin what you look like you're doin
Energy Sciences Network @esnet.bsky.social ESnet is the U.S. Department of Energy's data circulatory system, its high-performance network linking the national labs, supercomputing facilities, & scientific instruments to accelerate scientific research. Stewarded by @berkeleylab.lbl.gov
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.
Mark Tuckerman @grouptuckerman.bsky.social We perform research in theoretical chemistry, specifically classical and quantum statistical mechanics, mathematical approaches, and machine learning methods applied to condensed phases.
Yoel Zimmermann @yzimmermann.bsky.social Exploring how the smallest shapes the biggest @ ETH Zurich.
Somewhere between Physics, Chemistry, and ML.
Jim Pfaendtner @pfaendtner.bsky.social Dean of Engineering, Faculty, Mental health advocate, @JPhysChem senior editor, PS5 enthusiast, fantasy/sci-fi, CrossFit.
Geoff Negiar @geoffnegiar.bsky.social Co-founder @forecastingco. Previously PhD UC Berkeley @berkeley_ai, @ENS_ParisSaclay (MVA) and @polytechnique 🇫🇷 🇺🇸 | 👊🥋
Sebastian Dick @semodi.bsky.social Machine learning researcher and engineer @ D. E. Shaw Research. QM and ML force fields.
Emory Chan @emorychannano.bsky.social Staff Scientist, The Molecular Foundry, Lawrence Berkeley National Laboratory. Nanoparticles, materials, robotics
https://combinano.lbl.gov
@molecularfoundry.bsky.social
@berkeleylab.lbl.gov
Stephan Hoyer @handle.invalid Building AI climate models at Google. I also contribute to the scientific Python ecosystem, including Xarray, NumPy and JAX.
Opinions are my own, not my employer's.
César Alejandro Urbina-Blanco @cesapo.bsky.social Chemist, Photography enthusiast, and Musician. Business Developer #AI #ML Reaction optimization #FutureLeader18 #RealTimeChem (He/Him) #LatinX
Prof. Graeme Watson @graeme-w-watson.bsky.social Chair of Theoretical Chemistry and Head of the School of Chemistry at Trinity College Dublin
Ferran Acuña-Parés @fap89.bsky.social PhD in Computational Chemistry. Associate Professor and Researcher at UNIR. Catalysis • Bioinformatics
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
Markus Sitzmann @markussitzmann.bsky.social #scientist #cheminformatics #datascience #patents #FIZKarlsruhe
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.
Élise Duboué-Dijon @elisedd.bsky.social CNRS researcher working at the Laboratoire de Biochimie Théorique (LBT), in the Institut de biologie physico chimique (IBPC) in Paris.
#RNA #Enzymes #compchem #molecularSimulations
Micaela Matta @micaelamatta.bsky.social #compchem | organic semiconductors | functional biomaterials | polymers | @mdanalysis core dev | made in Sardinia 🏳️🌈 she/her
Sukrit Singh @sukritsingh92.bsky.social Biophysicist｜Damon Runyon QB & NCI Early Stage K99/R00 Fellow at MSKCC w/ @jchodera.bsky.social | @foldingathome.org | PhD with @drgregbowman.bsky.social | Variant Effects, Protein dynamics, Dogs, Games 🇮🇳🇸🇬🇺🇸
My website: https://sukritsingh.github.io
Vinay Nair @humblenair.bsky.social Compchemist | Drug Discovery Researcher
All posts my own
Dr. Hab Sophie Sacquin-Mora @sacquin-mo.eurosky.social CNRS research director modelling #Proteins.
Lab. Biochimie Théorique UMR8266, IBPC
#WomanInSTEM
Website: https://lbt.cnrs.fr/people/sophie-sacquin-mora
Popularization blog (in french): https://topoftheprots.com/
Syma Khalid @sykhalid.bsky.social Prof of Computational Microbiology. Oxford Biochemistry & St Anne’s College. Bacterial Cell Envelopes. LFC fan 🌈
Guilherme M. Arantes @garantes.bsky.social Professor & Scientist @uspoficial.bsky.social 🇧🇷. Visiting @mit.edu. Scholar @ieausp.bsky.social. Computational (bio)chemistry and biophysics.
Web: http://gaznevada.iq.usp.br
🐦 : x.com/ArantesLab
🎵 : www.dinamicas.art.br
pen(Taka) @iwatobipen.bsky.social Medicinal Chemist, Cheminformatician, Runner and ?
Matthieu Schapira @mattschap.bsky.social Prof @ U. Toronto - PI @ SGC - CACHE challenges - Computational chemistry- Structural bioinformatics - Biophysics
@emmawolpert.bsky.social @emmawolpert.bsky.social 
Roland Dunbrack 🏳️🌈 @rolanddunbrack.bsky.social Computational structural biologist. Gay, out & proud since 1986. I support transgender & nonbinary people. Video about my LGBTQ+ life in science: https://tinyurl.com/45srzjdw. Views my own, not my employer's.
Meagan Oakley @meaganoakley.bsky.social computational chemist. never met an actinide I didn't like
🇨🇦👩💻⚛ DKO Research Fellow @ University of Manchester
Jonas Verhellen @jonasverhellen.bsky.social Theoretical physicist with a PhD in neuroscience. Postdoc in protein-protein interactions. Into art, science, and innovation.
Currently: Copenhagen 🇩🇰
Previously: Oslo 🇳🇴, London 🇬🇧, Brussels 🇧🇪
Jonas Boström @jonasbostrom.bsky.social Seasoned drug designer. Former Big Pharma (AZ). Leading Cheminformatics & Data Science team in US biotech (Treeline). Based in Göteborg, Sweden.
Ewa Pastorczak @ewapastorczak.bsky.social Doing quantum chemistry at @p_lodz_pl
Emma Chory, Ph.D. @chorye.bsky.social Assistant professor @ Duke University BME, guerilla knitter, pipettor of small volumes of liquid. Biologist masquerading as engineer, or the other way around. 
Ed Sherer @hartreefocker.bsky.social Executive Director of DSCS Digital Insights at Merck & Co., Inc.; comp chemist; firefighter; MN alum; Midwest born.
https://www.linkedin.com/in/ed-sherer-b6b5994
Francesca Grisoni @fragrisoni.bsky.social Associate Prof | AI for drug discovery | Eindhoven University of Technology | Previously ETH Zurich & UniMiB | she/her 🏳️🌈
Sílvia Osuna @silviaosuna.bsky.social ICREA researcher working on the rational design of enzymes
Hannah Bruce @hannahbruce.bsky.social Computational Chemist
Charm Tx
Eats food, runs places, sits on sofa
Robin Corey @robincorey.bsky.social Assistant Professor in Pharmacology at University of Bristol | GPCRs and ion channels | molecular modelling and simulation | drugs and lipids
Marcelo D. Polêto @mdpoleto.bsky.social Computational Biochemist @ Universidade Federal de Viçosa (UFV) | Molecular simulations | Drude Polarizable FF | Enzyme engineering | Sustainability ♻️. Trying to grow my own agroforestry system 🌳🫒. he/him 🇧🇷
https://mdpoleto.github.io/
Dimitris Kolokouris @dimkol94.bsky.social ⚪️ Structural Biochemist studying Membrane Transport in Metabolic and Neuronal Disorders @UCPH
⚪️ CryoEM❄️🔬 comp. biophysics 🖥️ biochemistry🧪
⚪️ PhD at Oxford in Structural Biology | Newstead Lab
⚪️ blues player 🎸 and dad music enthusiast
Fabio Lolicato @fabiololicato.com Group Leader at the Heidelberg University Biochemistry Center (BZH)
A computational physicist lost into a biochemistry Lab.
Find me on Mastodon:
@fabiolol@scientificnetwork.de
https://fabiololicato.com
Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @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
Florian Huber @me-datapoint.bsky.social Professor for data science at HSD, @zdd-hsd.bsky.social
| ML fan & critic | current research mostly #datascience, #machinelearning, #cheminformatics #dataviz #nlp | ✨ #openscience #openaccess #rse | living data point 🚲
Greg Bowman @drgregbowman.bsky.social Scientist. Christ-follower. Prof @UPenn. Director of Folding@home. Legaly blind. Father.
Wade Miller @wademiller.bsky.social Education @ Schrödinger | Comp Med Chem School Co-Founder and Organizer (compmedchem.org)
Pat Walters @wpwalters.bsky.social Cheminformatics, ML, Drug Discovery
Andreas Bender @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 
Cristina Trujillo @trujillo-group.bsky.social Computational Organic Chemist
@University of Manchester #CompChem 💻 ⚛️ #Catalysis
🇪🇸 → 🇬🇧 | Mum of 3 boys 🤩
Cyclist 🚴♀️ | Yogi 🧘♀️ | Amateur cook
Rock music fan 🎸
🔗 https://trujilloresearchgroup.com/
Steffen Wolf @herrflow.bsky.social Professor of Computational Biology. Theoretical Biophysicist. Family father, uniting Europe and Asia. Part-time writer, musician and Pen&Paper GM. This is my private account - all views are my own.
Anna Duncan @drannaduncan.bsky.social Scientist in Aarhus DK | Dynamic organisation of biological membranes | Molecular Modelling 
Ioana M. ILIE @biosim-lab.bsky.social Assistant Prof. @UvA | amyloids, multiscale soft matter, computational peptide design, smart (adaptable) biomaterials, CompChem
Lukas Friedrich @lukfri.bsky.social Applying AI in drug discovery.
Working at Merck Healthcare KGaA (Germany)
CCDC Cambridge @ccdc.cam.ac.uk The CCDC is a non-profit, charitable institution focused on the advancement & promotion of chemistry & crystallography.
Website: https://www.ccdc.cam.ac.uk/
Charlie Harris @harrisbio.bsky.social PhD @ Cambridge in AI for Bio | Interested in generative modelling for drug discovery and science policy 🇬🇧
Website: cch1999.github.io
Blog: harrisbio.substack.com
Database: harrisbio.notion.site
Ed Griffen @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
Esben @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.
Wojciech Kopec @wojciechkopec.bsky.social Lecturer in Computational Pharmaceutical Chemistry at Queen Mary University of London | Visiting Scientist at the Max Planck Institute for Multidisciplinary Sciences | Computational Electrophysiology & Ion Channels
Poland->Denmark->USA->Germany->UK..?
Adrian Mulholland @adrianmulholla1.bsky.social Professor of Chemistry, University of Bristol. Computational chemistry,enzyme catalysis, biomolecular simulation,HPC,antibiotic resistance.Views my own.
Prof. F.L. Gervasio Research Group @gervasiolab.bsky.social We are the biomolecular and pharmaceutical modelling laboratory directed by Prof. Gervasio at Uni Geneva and UCL London. We develop enhanced sampling algorithms and perform simulations on systems bio-pharmaceutical interest (GPCRs, kinases, ...)
Toni Mey @ppxasjsm.bsky.social Senior lecturer in Computational Biophysics @ University of Edinburgh molecular simulations, machine learning and baking enthusiasts. Occasional mathematics outreach
David Ryan Koes @dkoes.compstruct.org Removing barriers to computational drug discovery one bit at a time. Associate Professor in Computational and Systems Biology at the University of Pittsburgh.
https://bits.csb.pitt.edu/
Filip Szczypiński (SzczSky) @fiszczyp.bsky.social “Digital” supramolecular chemist 🧑🔬🧪 and wine semi-professional 🍷. Royal Society University Research Fellow and Asst. Prof. at Durham University.
Clemence Corminboeuf @corminboeuf-lab.bsky.social Head of the Computational Molecular Design Laboratory at @EPFL-chem. Mom of two girls. #comp
Alain Vaucher @acvaucher.bsky.social Software Engineer at Google | Previously at IBMResearch, BenevolentAI and ETH Zurich | Views are my own.
Phill Stansfeld @pstansfeld.bsky.social Professor of Computational Biochemistry. School of Life Sciences & Department of Chemistry, University of Warwick. Molecular Modeller of Membrane Proteins, Bacterial Biogenesis & Antimicrobial Resistance.
Holger Kruse @hokru.bsky.social Theoretical Chemist. Bass Player. Senior Scientist at Pending AI
Barbara Zdrazil @bzdrazil.bsky.social organising drug discovery data @ChEMBL, editor @jcheminf, loves sciene, yoga, writing, running, nature. mother of three. she/her
John P. Overington @jpoverington.bsky.social Work at xymeai - Data Science, Cheminformatics, Computational Medicinal Chemistry, Structural Bioinformatics, Protein Engineering, SaaS, DaaS, AI/ML https://scholar.google.com/citations?user=52VMFeYAAAAJ
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/
H. K. KHARTABIL @khartab.bsky.social 🇫🇷Theoretical & Computational Chemist ⚛️🧪🖥️🧬| #CompChem | #CompBio | #HPC | #ChemSky | #CompChemSky| #University | #Chemistry | #BioChemistry | #ESR | #URCA | #ComESR | #VeilleESR | #VeilleEN
Personal account💻📱
🧐Reposts are reflections, not endorsements🤔
Peter Coffman @petercoffman.bsky.social Retired 🇨🇦 architectural historian. https://carleton.ca/aah/people/peter-coffman/ Photographer. Pilgrim. Occasionally a writer. Chief of Staff to two cats. Photos mine unless otherwise credited.
Daniel Swain @weatherwest.bsky.social Weather and climate scientist focused on extreme events like floods, droughts, & wildfires on a warming planet. www.weatherwest.com
Artiom Skripka @askripka.bsky.social Assistant Professor at Oregon State University | https://skripka.chem.oregonstate.edu
Botti-Marques research group @beautifulmaterials.bsky.social First principles & AI for materials discovery
Ruhr University Bochum, ICAMS
RC-FEMS
Grant Rotskoff @grant.rotskoff.cc Statistical mechanic working on generative models for biophysics and beyond. Assistant professor at Stanford. https://statmech.stanford.edu
Philip Ball @philipcball.bsky.social Science writer and author of books including Bright Earth, The Music Instinct, Beyond Weird, How Life Works.
AIP Publishing @aip-publishing.bsky.social Highly cited, highly respected, and highly relevant, AIP's archival journals are the cornerstone of many #physics collections. https://pubs.aip.org/
Tobias Schäfer @tschaefer-sc.bsky.social FWF ESPRIT fellow, Computational Materials Physics from First Principles, Quantum Chemistry (under periodic boundary conditions) | Vienna University of Technology
Schäfer Lab Homepage: https://toschaefer.github.io
Bingqing Cheng @chengbingqing.bsky.social Computational Materials Science. Assistant Professor at UC Berkeley. - I Ilyes Baali @ilyesbaali.bsky.social Tri-I CBM PhD student @Quaid Morris lab at Weill Cornell Medicine and Memorial Sloan Kettering Cancer Center. post-transcription gene regulation, genomic foundation models
Alex Zhavoronkov @elonverse.bsky.social My only objective function is to extend productive longevity for everyone on the planet. Here to share research papers. https://x.com/biogerontology
Kyle Cranmer @kylecranmer.bsky.social Director Data Science Institute @UWMadison, Professor of Physics,
EiC @MLSTjournal. Physics, stats/ML/AI, open science.
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.
ChemRxiv Bot @chemrxivbot.bsky.social Community service not affiliated with ChemRxiv™
Admin: @yzimmermann.bsky.social
Prescient Design @prescientdesign.bsky.social A Genentech Accelerator
gene.com/prescient
https://scholar.google.com/citations?user=HVfvEVoAAAAJ
Shelley Minteer @minteerlab.bsky.social Chemistry professor at Missouri S&T, electrochemist, editor-in-chief of the ACS Au journals
Derek Lowe @dereklowe.bsky.social Medicinal chemist / chemical biologist, author of “In the Pipeline” at http://science.org/blogs/pipeline. derekb.lowe@gmail.com and on Signal at Dblowe.18
All opinions are mine; I don’t speak for my employer in any way.