BoostMD: accelerating molecular samplling leveraging ml force field features computed at previous time steps.
Come checkout *BoostMD*, a new approach for accelerating machine learning force fields, by leveraging infromation from previous time steps.
Today at MLSB @ Neurips (Room E-11). @workshopmlsb.bsky.social
paper: openreview.net/pdf?id=H0USH...
15.12.2024 18:46 — 👍 3 🔁 0 💬 0 📌 0
Great starter pack. Would love to be join!
23.11.2024 22:13 — 👍 0 🔁 0 💬 0 📌 0
Great starter pack! Would love to join!
23.11.2024 22:10 — 👍 0 🔁 0 💬 0 📌 0
Great pack! Would love to be added :)
22.11.2024 20:58 — 👍 1 🔁 0 💬 1 📌 0
We are the Cox Research Group! We are a computational and theoretical chemistry group in the Department of Chemistry, Durham University. See more at https://coxgroup.github.io/
PhD Student @ TU Berlin @BIFOLD Berlin | ML for molecular simulation
AIxBio Research Scientist 👩🔬 | PhD Computational Biology 👩💻 | BSc Biomedicine 🧫 | "Singlecellologist" 🦠 into biologically meaningful representation learning 🧬 | Decoding life in London 🇬🇧
Editor (she/her) @cenmag.bsky.social into biomolecules, drug discovery, and biotech. Also beer, skiing, and the joys of being an immigrant in Germany. All views expressed here are absolutely mine, especially when they're right. DM for Signal.
🇫🇷Theoretical & Computational Chemist ⚛️🧪🖥️🧬| #CompChem | #CompBio | #HPC | #ChemSky | #CompChemSky| #University | #Chemistry | #BioChemistry | #ESR | #URCA | #ComESR | #VeilleESR | #VeilleEN
Personal account💻📱
🧐Reposts are reflections, not endorsements🤔
Dedicated to drug discovery, enthralled by science. 5 kids. She. SAB Recursion. Founder SyzOnc. Lab at Broad Institute. Opinions my own.
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.
https://www.rdkit.org
https://github.com/rdkit/rdkit
Medicinal Chemist, Cheminformatician, Runner and ?
Slayer of soucouyants but terrified of douens, centipedes and ceiling fans
Blog (Molecular Design): https://fbdd-lit.blogspot.com/
Chemist, Scientist, Husband, Dad, Runner, Teacher. I develop Avogadro + OpenBabel to find new materials for energy applications @Pitt_Chemistry he/him
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.
Computational Drug Discovery and Design, SBDD, LBDD, ML
Associate Prof | AI for drug discovery | Eindhoven University of Technology | Previously ETH Zurich & UniMiB | she/her 🏳️🌈
Science Director for AI at #RosalindFranklinInstitute creator of the #LegoBeamline and #DiamondTheGame. #SoftwareSustainabilityInstitute and #InstituteOfPhysics Fellow. #Dad he/him
ML for Potential Energy Surfaces
PhD student at Oxford
Former Microsoft AI4Science Intern
AI-Driven Drug Engineering: Building a discovery factory.
www.acellera.com
In a love-hate relationship with free energy calculations. In a love-love relationship with cats
CompChem @acellera.com
Computational chemist, doing CADD @ UCI's Center for Neurotherapeutics. Former chemical engineer turned drug hunter. Buffalonian at heart! Go Bills!!! 🏈
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