Erik Zhang @erik_zhang97
Joined October 2023-
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Erik Zhang retweeted
Here's a common misconception about log transform 🧩: Log transform is commonly used to eliminate skewness in data. Yet, it is not always the ideal solution for eliminating skewness. It is important to note that log transform: - Does not eliminate left-skewness. - Only works…
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Erik Zhang retweeted
On behalf of my coauthors, I'm psyched to announce the open access publication of our paper (with code) "Thompson Sampling - An Efficient Method for Searching Ultralarge Synthesis on Demand Databases" in JCIM. pubs.acs.org/doi/10.1021/ac…
Erik Zhang retweeted
Introducing Medchem, an open source Python library for molecular filtering and prioritization. It includes hundreds of molecular filters, alerts, and rules, both established and novel. Read the blog by @HadiM_ for more details: portal.valencelabs.com/blogs/post/int…
Erik Zhang retweeted
1/6 Molecular set representation learning Do we need molecular topology or are sets of vectors of atomic invariants (~ECFP0) enough? They can be; and enhance existing GNNs; and be used for binding affinity, molecular property, and rxn yield prediction. chemrxiv.org/engage/chemrxi…
Erik Zhang retweeted
Molecular Similarity: Theory, Applications, and Perspectives #machinelearning #compchem dx.doi.org/10.26434/chemr…
Erik Zhang retweeted
After a few years in development, we introduce ROBERT, a program carefully crafted to make #MachineLearning more accessible to chemists of all programming skill levels while achieving results comparable to those of field experts. #compchem 📝 chemrxiv.org/engage/chemrxi…
TINKERtools @TINKERtoolsMD
3K Followers 2K Following The Tinker Molecular Modeling Package: Tinker & Tinker-HP. Developer-Friendly | Free | Polarizable FFs & ML #HPC Tweets: @jppiquem @prenbme J. W. Ponder
Andrej Karpathy @karpathy
1.4M Followers 1K Following Building @EurekaLabsAI. Previously Director of AI @ Tesla, founding team @ OpenAI, CS231n/PhD @ Stanford. I like to train large deep neural nets.
Claude @claudeai
108K Followers 1 Following Claude is an AI assistant built by @anthropicai to be safe, accurate, and secure. Talk to Claude on https://t.co/ZhTwG8dz3D or download the app.
Journal of Cheminform... @jcheminf
3K Followers 18 Following Tweets from Editors-in-Chiefs Rajarshi Guha & Barbara Zdrazil & Publishing Editor Maggie Zhang.
Rowan @RowanSci
2K Followers 4 Following molecular design and simulation tools for scientists. (also see our literature-posting account @RowanReads.) (cover image from @owl_posting)
🔥 Matt Dancho (Bus... @mdancho84
85K Followers 481 Following Future Is Generative AI + Data Science | Helping My Students Become Generative AI Data Scientists & AI Engineers ($200,000+ career) 👇
Frank Noe @FrankNoeBerlin
12K Followers 547 Following Scientist, #MachineLearning and #AI for the Sciences (esp. Physics/Chemistry). Scuba Diver and Traveler.
SandboxAQ @SandboxAQ
4K Followers 1K Following Leveraging AQ - the powerful compound effects of AI + Quantum technology
Rowan Reads @RowanReads
308 Followers 5 Following the papers that we're reading at @RowanSci. strong bias towards open access & preprints.
Corin Wagen @CorinWagen
3K Followers 655 Following CEO + co-founder @RowanSci // ☧, husband/father, computational/organic chemist
Ximing XU @Biocheming
339 Followers 812 Following structure based drug screening, drug design, pharmocology
Kirk Borne @KirkDBorne
469K Followers 6K Following Advisor to startups. Freelancer. Founder of @LeadershipData. Global Speaker. Top influencer #BigData #DataScience #AI #IoT #ML #B2B. PhD Astrophysics @Caltech
VantAI @vant_ai
3K Followers 10 Following Unlocking a new chapter in medicine by making protein interactions programmable
MDDB @mddbEU
468 Followers 33 Following Molecular Dynamics Data Bank. The European Repository for Biosimulation Data. Funded by the European Union
Klyne @KlyneAI
643 Followers 109 Following Transforming drug discovery with screening, AI-driven design, & precise binding energy calculations. Accessible biotech solutions 🌟 Contact: [email protected]
Practical_Fragments @PracticalFrag
1K Followers 13 Following A blog founded by Teddy Zartler and run by Dan Erlanson for Fragment-based Drug Discovery devotees to discuss non-confidential issues regarding fragments.
William L. Jorgensen @JorgensenWL
6K Followers 784 Following Chemistry Prof @ Yale; founding Editor JCTC; OPLS, TIPnP, FEP, Drug Design
Polaris @Polaris_HQ
581 Followers 0 Following ML-ready datasets and benchmarks for drug discovery. https://t.co/8z9a1TkSny
Isomorphic Labs @IsomorphicLabs
29K Followers 75 Following We are reimagining the entire drug discovery process from first principles with an AI-first approach. Learn more: https://t.co/eC7rjmB3EZ
Jorge Bravo Abad @bravo_abad
6K Followers 5K Following Prof. of Physics @UAM_Madrid | Profesor Titular. PI of the AI for Materials Lab | Director del Laboratorio de IA para Materiales.
Acellera Therapeutics @acellera
1K Followers 146 Following AI and quantum chemistry solutions for early-stage drug discovery.
Jean-Philip Piquemal @jppiquem
7K Followers 2K Following Professor of Theoretical Chemistry @ Sorbonne Université & Director @ LCT (UMR 7616 CNRS)| CSO & co-founder @qubit_pharma| FRSC (Views are mine) #compchem
NVIDIA Healthcare @NVIDIAHealth
11K Followers 145 Following The official handle for #NVIDIAHealthcare. Helping the scientific and developer community advance research, diagnostics, and patient care with #AI.
Charlie Harris @charlieharris01
2K Followers 1K Following AI/ML, biotech, policy, flying, sometimes in that order | SovAI Unit @SciTechgovuk | PhD @Cambridge_Uni | Prev @benevolent_ai @imperialcollege | Glider Pilot
Daily Dose of Data Sc... @DailyDoseOfDS_
39K Followers 2 Following Delivering daily insights in DS, ML, RAGs, Agents & AI Engineering. Trusted by over 100k+ readers!
rcsb pdb 💉🧬💻... @buildmodels
14K Followers 448 Following RCSB PDB promotes a structural view of biology. Funded by @NSF, @thenci, @NIAIDNews, @NIGMS, @NIH, & @doescience. Contact [email protected] with service questions.
OpenEye, Cadence Mole... @OpenEyeSoftware
2K Followers 111 Following OpenEye, Cadence Molecular Sciences: Computational molecular design with rapid, robust, scalable software, toolkits, and technology/design services
Wei-Tse Hsu @WeiTseHsu
353 Followers 708 Following Postdoc @BiochemOxford. PhD from @ShirtsGroupCU. Keen on compchem, deep learning & education. Rookie runner. Originally from Taiwan.
Avi Chawla @_avichawla
51K Followers 134 Following Daily tutorials and insights on DS, ML, LLMs, and RAGs • Co-founder @dailydoseofds_ • IIT Varanasi • ex-AI Engineer @ MastercardAI
Biology+AI Daily @BiologyAIDaily
14K Followers 266 Following Protein/Antibody Designer, AI for drug design, Deep learning and large language model. Share daily papers on biology + AI
Justin Lemkul @JustinLemkulVT
3K Followers 695 Following Associate Professor of Biochemistry at Virginia Tech. Drude FF contributor, #compchem, simulations, and CADD. Tweets are my own. RT != endorsements. Go #Hokies!
Ingo Hartung @HartungIngo
16K Followers 784 Following discovery chemistry nerd @Merckgroup; oncology, immunology, targeted protein degradation, ADCs; soccer, politics, tapas can slip into the feed; my own views
Adrian Roitberg 🏳�... @adrian_roitberg
5K Followers 874 Following Tries to pass as a computational chemist. Bostero fanatic. He/Him. Comments are my own and do not reflect my institution.
Quanquan Gu @QuanquanGu
16K Followers 2K Following Professor @UCLA, Pretraining and Scaling at ByteDance Seed | Recent work: Build AGI | Opinions are my own
David Mobley @davidlmobley
4K Followers 217 Following Professor, PharmSci & Chem @UCIrvine. Grad program director. Editor @LiveCoMS. Christian, dad of 6. @[email protected]
samplchallenges @samplchallenges
704 Followers 2 Following The SAMPL series of challenges focus on driving improvements to computational modeling. See https://t.co/iqJmrDt4J4
Centre of Bioinformat... @CbirtDirector
2K Followers 536 Following CBIRT is an international scientific organization engaged in bioinformatics research, development, innovation, and reporting bioinformatics breakthroughs!
amelie_schreiber @amelie_iska
2K Followers 560 Following @amelie-iska.bsky.social I ❤️ proteins! intersex=awesome😎✡️🏳️🌈🏳️⚧️💻🧬🧫🧪🦠(🇮🇱❤️🩹🇵🇸) let’s be חברות
Iambic Therapeutics @iambic_ai
3K Followers 1K Following Iambic is a leading clinical-stage life-science and technology company developing novel medicines using its AI-driven discovery and development platform.
Open Force Field Init... @openforcefield
4K Followers 34 Following An open source, open science, and open data approach to better biomolecular force fields.
scikit-learn @scikit_learn
23K Followers 6 Following Easy-to-use and general-purpose machine learning in Python
Relay Therapeutics @Relay_Tx
2K Followers 327 Following Integrating leading-edge computational and experimental science to transform human health. #JoinTheRelay $RLAY
MolSSI @MolSSI_NSF
5K Followers 81 Following A nexus for science, education & cooperation serving the global community of computational molecular scientists.
Harry Moore @jhmchem
179 Followers 870 Following PhD student @Cambridge_Eng, molecular simulation ∩ machine learning | Previously @AstraZeneca and @impchemistry
Gabriele Corso @GabriCorso
8K Followers 679 Following PhD student @MIT • Research on Generative Models and Geometric Deep Learning for Biophysics • BA @CambridgeUni • Former @TwitterResearch, @DEShawGroup and @IBM
GROMACS @GMX_TWEET
6K Followers 3K Following Fast, flexible, and free classical molecular dynamics simulation code. Powered by C++17, CUDA, OpenCL, SYCL, and OpenMP. Global community open-source project!Trends for United States
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