Top Tweets for #MLchem
Paper detailing FSSH implementation in MLatom and some cool functionality with hybrid QM/ML models, flexibility, versatile stop function, and interesting benchmark comparisons is now out in @JCIM_JCTC : https://t.co/qfWowStmeF.
#compchem #mlchem
AIQM3 @JCIM_JCTC : more elements, good performance for drug-design-related applications (better than tested universal MLIPs), and applicability to both charged and radical species, while preserving good performance for transition states.
https://t.co/yF7A8vjhRG
#compchem #mlchem
Our novel approach of directly predicting nuclear positions for various molecules as a function of time, rather than doing stepwise propagations as in molecule dynamics, is finally published in @JCIM_JCTC :
https://t.co/4rmhovRIhT
#compchem #mlchem #moleculardynamics
Our recent @ChemicalScience article ‘AIQM2: organic reaction simulations beyond DFT’ ( https://t.co/ql2WjnM2Bb ) has been listed in the journal's 2025 most popular machine learning and automation articles collection.
#ChemSciMostPopular #compchem #mlchem #aichem
Our publication on enabling trajectory surface hopping with electronic structure methods without analytical gradients with #ML is out in @ChemicalScience!
Read more about it:
https://t.co/ysaC56PYA9
Detailed tutorials, etc., are coming soon. Stay tuned!
#compchem #mlchem
Paper on accurate and affordable molecular IR spectra calculations with the AIQM methods, available on our Aitomistic Hub (https://t.co/H9XKxoJp5j), was recently published in @JPhysChem A: https://t.co/ceh14MB762
Video recap: https://t.co/LtFhe5HUjo
#compchem #mlchem #aichem
🎓 The #compchem & #AI (July 2025) course by @PavloDral is now FREE for academic users!
Learn ML tools for atomistic simulations — hands-on & updated.
Access via 👉 https://t.co/H9XKxoIRfL
Details 🔔 https://t.co/OJSWFs6pw1
#mlchem #aichem #AcademicFree
Meet OMNI-P2x — the First Universal #ML Potential for Excited States! #compchem #aichem #mlchem #neuralnetwork
https://t.co/5OKdGRRMNP
- Preprint: https://t.co/rXVPT6wB4n
- Tutorial: https://t.co/u35Bh0uHAC Aitomistic Hub: https://t.co/yyFakt0D1V
Blazing Fast AI Security: NIST Winner!
#MLChem #NIST #Cybersecurity #DataSecurity #AI #MachineLearning #Technology #Innovation #Speed #Efficiency
Quantum Cryptography: The Future is Now!
#MLChem #PostQuantumCrypto #Cybersecurity #NIST #CryptoCompetition #Innovation #Technology #Science #DataSecurity #FutureTech
Check out our latest work relying on Machine Learning to accelerate the discovery of electrides #materialsscience #mlchem #compchem https://t.co/1HraO2unMH
First papers published in our NEW Themed Collection! 📢
"Insightful Machine Learning for Physical Chemistry"
Guest edited by @itamblyn @PavloDral @olexandr and @chemnetworks
Read the first papers and stay tuned for future additions! ⬇
https://t.co/3yKyXHeac3
So, I’m officially #OpenToWork and in search of a Ph.D.-level job in #compchem #catalysis #MLChem #research & #teaching. Please RT.
https://t.co/O76piEzVRc
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