Anubhav Jain @anubhavjain.bsky.social Mainly research group updates
Staff Scientist at Lawrence Berkeley National Laboratory
https://hackingmaterials.lbl.gov
All views my own
Nessa Carson @supersciencegrl.co.uk Digital chemist & chemistry automation nerd | Lives in a historical canalside cottage | Learner of comp chem and Swedish | Views are mine | She/they. Macclesfield, UK
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/
Frank Glorius @gloriusfrank.bsky.social Prof. of Organic Chemistry⚗️ CATALYSIS & more (membranes, on-surface-chemistry, batteries, data & machine learning). Passionate 👨🔬😀🇪🇺
Glorius Group @gloriusgroup.bsky.social Team of highly motivated 😍 young chemists👩🔬 trying to make a difference in CATALYSIS ⚗🐱 (and beyond): a green key technology of the future 🌍 based @uni-muenster.de.
Student managed account.
https://www.uni-muenster.de/Chemie.oc/glorius/
Paola Gori Giorgi @paolagorigiorgi.bsky.social Computational/Theoretical/Mathematical Chemistry | Electrons | Density Functional Theory | presently at Microsoft Research AI for Science
Robin Bedford @bedcatalysis.bsky.social Professor. Chemistry, dogs, allotment and homemade wine - what’s not to like? He/him.
Marco De Vivo @marcodevivo.bsky.social Lab Head & Associate Director at @IITalk. Exec Editor of JCTC (@ACSPublications). Director http://www.cecamsimul.eu. Co-Founder @IAMABiotech. Passionate about science!
Q-Chem @qchemsoftware.bsky.social Q-Chem provides a comprehensive ab initio quantum chemistry program, allowing scientists worldwide to model chemical problems quickly and accurately.
http://q-chem.com/
Nuno A. G. Bandeira @nunobandeira.bsky.social Computational chemist @ Ciências, ULisboa, Portugal
Dr Bee Hockin @beehockin.bsky.social recovering academic & Editor in Chief of Phytotherapy Research at Wiley 🧪 Edinburgh 📌 they/he 🏳🌈🏳️⚧️ big fan of n95 masks & clean air 😷 views & opinions are my own and are posted independently of my employer
The Amsterdam Modeling Suite (SCM) @ams-software.bsky.social Our heart is in Amsterdam, our team is global. At SCM, passionate scientists develop AMS, a powerful suite for computational chemistry & materials science. From spectroscopy to chemical processes, AMS covers quantum mechanics to fluid thermodynamics.
Oriana Brea @orianabrean.bsky.social Computational Chemist at Johnson & Johnson Innovative Medicine. Opinions are my own.
#CompChem
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
Microsoft Research @msftresearch.bsky.social We advance science and technology to benefit humanity.
http://microsoft.com/research
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.
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!"
Martin Seifrid @mseifrid.bsky.social Self-driving labs & materials chemistry | Assistant Professor at NC State
Group: @ddomlab.org
ddomlab.org
Data-Driven Organic Materials Lab @ddomlab.org Seifrid research group in MSE at NC State
ddomlab.org
AiMat Group @aimat.bsky.social Artificial Intelligence for Materials Science (AiMat) group at Karlsruhe Institute of Technology (KIT), Germany 
Cher-Tian Ser @chertianser.bsky.social PhD student at @UofT with Alan Aspuru-Guzik #matterlab | Comp. Chem. + ML for Catalytic and Energy Materials | 🇸🇬
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
@caoyang.bsky.social @caoyang.bsky.social 
Rachel Arlene @rach-arlene.bsky.social 
Sean Caffrey @scaffrey.bsky.social Acceleration Consortium
@viprorok.bsky.social @viprorok.bsky.social 
Mehrad Ansari🤖🧪 @mehradansari.bsky.social Scientist | Self-driving Accelerated Materials Discovery | Cheminformatics
https://mehradans92.github.io/
Tanja Junkers @polymerreaction.bsky.social Polymer affectionada, believer in a digital chemistry future. Goes with the flow. Coffee addict, consequential Melbournian. Born 🇩🇪, proud 🇦🇺, 🏳️🌈 and 🇧🇪 flavoured. She/her
Ian Foster @ianfoster42.bsky.social Deep computing for deep science. UChicago & Argonne Nat Lab. Work with amazing people. Globus. AI, HPC, robotics for discovery. And sailing. And books. And music. And beauty.
Vincent M. Le Corre @vmlc.bsky.social Assist. Prof. at the University of Southern Denmark
Solar cell researcher looking at #perovskite #solarcell and #OPV with modeling and #ML
@brandonlines.bsky.social @brandonlines.bsky.social 
Timothy Noel @tnoel82.bsky.social Full prof at University of Amsterdam. Husband. Dad of three 😳! Avid reader. Loves sports. #ChemSky
Noel Research Group @noelgroupuva.bsky.social Our research focuses on the synergy between #Synthetic #OrganicChemistry and #Technology. #ChemSky
Filip Szczypiński (SzczSky) @fiszczyp.bsky.social “Digital” supramolecular chemist 🧑🔬🧪 and wine semi-professional 🍷. Royal Society University Research Fellow and Asst. Prof. at Durham University.
Gonzalo de Polavieja @polavieja.bsky.social Scientist at Champalimaud Foundation (polaviejalab.org) and co-founder of Algebraic AI (algebraic.ai). #Maths4AI #AI4Science, #BehaviorAI #NeuroAI #CognitionAI #CollectiveBehavior- J @jwatchorn.bsky.social @jwatchorn.bsky.social
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/
Shijing Sun @shijingsun.bsky.social www.uwsunlab.com
Jae Hattrick-Simpers @jae3goals.bsky.social Section 8 Resident (1980 - 2002)
Free/Reduced Lunch Beneficiary (1984 - 1997)
Pell Grant Awardee (1997-2002)
Real human bean - most likely - jury is still out
Howie Joress @hojo90.bsky.social Materials Scientist. Making robots do science. I have hobbies too.
Personal account
Éloi Zablocki @eloizablocki.bsky.social Research scientist @valeoai.bsky.social
Alumnus @sorbonne-universite.fr | ENS Paris Saclay (MVA) | Ecole Polytechnique (X2012)
eloiz.github.io
valeo.ai @valeoai.bsky.social We are a research team on artificial intelligence for automotive applications working toward assisted and autonomous driving.
--> https://valeoai.github.io/ <--
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, 🐎 🎶
Nick Warren @nwarren.bsky.social Professor of Sustainable Materials
University of Sheffield
Focussed on accelerating innovation in sustainable polymers by coupling the latest advances in chemistry and engineering.
sites.google.com/sheffield.ac.uk/njwarrengroup/home
Anne Carpenter @drannecarpenter.bsky.social Dedicated to drug discovery, enthralled by science. 5 kids. She. SAB Recursion. Founder SyzOnc. Lab at Broad Institute. Opinions my own.
Peter Kenny @pwk2024.bsky.social Slayer of soucouyants but terrified of douens, centipedes and ceiling fans
Blog (Molecular Design): https://fbdd-lit.blogspot.com/
Shantanu Singh @shantanu-singh.cc computation biology, drug discovery, computer vision, microscopy, statistics, machine learning, all happening at https://carpenter-singh-lab.broadinstitute.org/
Jess Ewald @ewaldlab.org Computational biologist using omics data (imaging, gene expression) to investigate the impacts of environmental contaminants on biological systems
Group Leader @EMBL-EBI (www.ewaldlab.org)
Willi @willigo09.bsky.social Working on #SelfDrivingLabs at the Acceleration Consortium @ UofT. Former employee at dsm-firmenich working on self-driving labs for food applications. Interested in systems biology, microbial communities, ML/AI, software development, product management.
Karen Weber @kacweber.bsky.social 
@koji-oda.bsky.social @koji-oda.bsky.social Computational Drug Discovery and Design, SBDD, LBDD, ML
Evi Gkeka @evigkeka.bsky.social Molecular modeler @Sanofi, #AppliedMathematics, #MolecularSimulations and #DrugDesign. Tango dancer and world traveler.
Miles Gander @milesgander.bsky.social Head of Large Libraries @ http://Cradle.Bio - Engineering better proteins, faster. SynBio+AI/ML - Synthetic biologist and Seattle sports fan.
https://www.linkedin.com/in/mileswgander
Radoslav Krivak @rdkbio.bsky.social 🧬 Structural Bioinformatics | 💊 AI/ML for Drug Discovery | Geometric DL
🔬 @iocbprague.bsky.social, prev. PhD @cusbg.bsky.social @mff.unikarlova.cuni.cz
Mark Basham @markbasham.bsky.social Science Director for AI at #RosalindFranklinInstitute creator of the #LegoBeamline and #DiamondTheGame. #SoftwareSustainabilityInstitute and #InstituteOfPhysics Fellow. #Dad he/him
John Gardner @jla-gardner.bsky.social ML for Potential Energy Surfaces
PhD student at Oxford
Former Microsoft AI4Science Intern
Acellera @acellera.com AI-Driven Drug Engineering: Building a discovery factory.
www.acellera.com
Quico Sabanés @qsabanes.bsky.social In a love-hate relationship with free energy calculations. In a love-love relationship with cats
CompChem @acellera.com
Pavan Behara @pavanbehara.bsky.social Computational chemist, doing CADD @ UCI's Center for Neurotherapeutics. Former chemical engineer turned drug hunter. Buffalonian at heart! Go Bills!!! 🏈
💊🧠💻🧬🧪
#తెలుగోడు
Disclaimer: Views expressed are my own, not those of my employer or affiliates.
Serge Parel @spparel.bsky.social Cheminformatics • Research IT • Data Science - All opinions are strictly my own ! 
Patrick A. Robertson @ghettsmart.bsky.social Assistant Professor of Physical Chemistry. I blow up molecules with lasers in the vain hope that I might one day learn about their structure before they blew up. Washed-up MTG dream chaser. He/Him
www.nurd.org.uk
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
Pablo Arantes @pabloarantes.bsky.social #compchem Research Scientist at Vita Nova Institute- Work interests mostly related to the simulation of biomolecular systems - Lead developer of the Making It Rain, Cloud-Bind and ParametrizANI projects.
https://pablo-arantes.github.io/
Rafael Lameiro @rflameiro.bsky.social 🇧🇷 Using Python and Machine Learning in Chemoinformatics research for Medicinal/Biological Chemistry. Fascinated by plants and the human brain.
Asma Feriel Khoualdi @asmaferiel.bsky.social PhD @ColeGroupNCL.bsky.social Drug Design EPSRC-MoSMed CDT + collab @openSciSaudi + Artist alum: @mcgillu @UMontreal 🇯🇴 🇩🇿 🇸🇦 🇨🇦 🇬🇧 website 👉 asmaferiel000.github.io/AsmaFeriel.git…
Maryam Kosar @maryamk.bsky.social PhD, Computational Chemistry | Cheminformatics | CADD | She/Her | 🇨🇦
LinkedIn: https://ca.linkedin.com/in/maryam-kosar-b490368b
Gautam @gautammalik.bsky.social Research Assistant at University of Cambridge | Exploring deep learning in biology with big dreams of using AI to make drug discovery a little less complicated!🧬🖥️
Imran S. Haque @ihaque.bsky.social CTO at Kimia Therapeutics. Formerly SVP AI at Recursion.
https://ihaque.org
https://x.com/ImranSHaque
Jenny Lin @jhylin.bsky.social Enthusiast in using Python for drug data. Occasionally uses R. Used to be a pharmacist and happened to have a comp/med chem PhD.
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 🚲
Razvan Borza @rborza.bsky.social PhD Candidate at Netherlands Cancer Institute〡Structural Biology〡Experimental–Computational Integration〡
Curious about AI-Integrated Biology and Synthetic Biology 🔬〡
Bioillustration using Blender🧬〡
https://beacons.ai/rborza
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/
Paulo Martel @curvedglass.bsky.social Science, music, photography, computers, VR and more...
Interested in biomolecular simulation, modelling, protein structure, drug design and AI.
Dr Javier Sánchez Utgés @javierutges.bsky.social Postdoctoral Research Assistant in the @gjbarton.bsky.social Group at University of Dundee
Ligand site prediction benchmark: tinyurl.com/Utges-LBS
Fragment screening sites: tinyurl.com/Utges-FRAGSYS
Ankyrin repeats: tinyurl.com/Utges-ANKS
Layla @laylagerami.bsky.social 
Ankur Parikh @ankur-parikh.bsky.social Staff Research Scientist at Google DeepMind. ML for Biology and Chemistry (Previously NLP). Former adjunct assistant prof at NYU.
All opinions my own.
https://scholar.google.com/citations?user=bRpjhycAAAAJ&hl=en&oi=ao
Ho Leung Ng @ai-drugs.bsky.social AI/computational drug discovery. Consultant/scientific advisor. Former professor. Berkeley.
Nil Adell Mill @niladm.bsky.social Co-Founder @ Decycle Bio
Engineering biology to catalyze the unnatural
Arushi @arushigkmajha.bsky.social Scientist 💭💻🧠 AI/ML+MedChem PhD @ University of Cambridge • Director @ Women in Machine Learning • she/godless/non-mum 🧚♀️ • dc/dvij/brit 💩• sentient welfare, near+longterm 🖤
Cas @caswognum.nl Trying to teach machines (and myself) drug discovery at Valence Labs and Polaris.
www.caswognum.nl
🇳🇱🇨🇦
Morgan Thomas @morganthomas.bsky.social Cheminformatics | Machine learning | Generative AI
Postdoc Computational Sciences, UPF, Barcelona
Jackson Burns @fastprop.bsky.social Researcher- R Bharath Ramsundar @rbhar90.bsky.social Founder and CEO of Deep Forest Sciences. Lead Developer of DeepChem. AI for Science Researcher.
Manas Mahale @manasmahale.bsky.social Cheminformatics | manasmahale.in
Anika Liu @anikaliu.bsky.social CompBio/Data Science in Drug Discovery 🤓
• CompBio @Boehringer Ingelheim
• Cambridge PhD & Heidelberg BSc/MSc
• Also: 🪴🗺🚲🍜
Benoit Baillif @bbaillif.bsky.social Computational chemistry and machine learning
Yazan J. Meqbil @yazmeq.bsky.social Molecular Pharmacologist automating the intersections of HTS, computational modeling, and molecular pharmacology | Pasadena, CA
Alvascience @alvascience.bsky.social Software Solutions for Cheminformatics and QSAR
https://www.alvascience.com/
#QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem
Daniel Ukaegbu @darniee.bsky.social PhD student in computational toxicology @johnshopkins.bsky.social
Lukas Friedrich @lukfri.bsky.social Applying AI in drug discovery.
Working at Merck Healthcare KGaA (Germany)
Lexin Chen @lexinc.bsky.social building tools to accelerate drug discovery.
🔗 https://lexin-chen.github.io/
Christopher Southan @cdsouthan.bsky.social Joining the dots between chemistry and biology (full profile on LinkedIN) 
Maarten Dobbelaere @maartendobbelaere.bsky.social Cheminformatics, AI in Chemistry
Postdoc @EPFL @FWOVlaanderen 🇧🇪 🇨🇭 • Connecting machine learning and chemical engineering for intelligent chemical processes
mrodobbe.github.io
Adit Shah @aditshah.bsky.social ML for Science 💻🧬| Research Engineer @ Cradle Health | EECS @ UC Berkeley | Prev ML research at Broad Institute, Berkeley AI | Thinking & writing about urbanism
Rohan Gorantla @rohangorantla.bsky.social Developing ML methods for Drug Discovery @ Novartis 🧬💻 | prev: PhD student @ University of Edinburgh with Toni Mey
Barry Bentley, PhD, FRSB @bbentley.bsky.social Reader (Assoc. Prof.) in Bioengineering at Cardiff Met | Fulbright Scholar at Harvard Med | Head, Bio-AI Lab eureka robot | Formerly MRC LMB, Cambridge Uni
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
Yu Zhang @yu-zh.bsky.social Postdoctoral Fellow, Collins Lab @ Broad Institute and Wyss Institute at Harvard and MIT | AI in drug discovery