#MLChem - Twitter Hashtag

7 months ago

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

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Pavlo Dral @PavloDral

7 months ago

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

PavloDral's tweet photo. 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 https://t.co/j72ywcwpnW

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Pavlo Dral @PavloDral

7 months ago

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

PavloDral's tweet photo. 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 https://t.co/rCc10cVReC

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Pavlo Dral @PavloDral

7 months ago

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

PavloDral's tweet photo. 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 https://t.co/gb2s1I4o84

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Pavlo Dral @PavloDral

8 months ago

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

PavloDral's tweet photo. 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 https://t.co/B4sqK23g4I

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Pavlo Dral @PavloDral

10 months ago

I am looking forward to participating in Faraday Discussion's Molecular excited states theory and experiment, 14-16 September 2026, Cambridge, UK, https://t.co/bsTsmDOtwN Deadline for Oral abstract submissions is 15 December 2025. #compchem #aichem #mlchem

PavloDral's tweet photo. I am looking forward to participating in Faraday Discussion's Molecular excited states theory and experiment, 14-16 September 2026, Cambridge, UK, https://t.co/bsTsmDOtwN

Deadline for Oral abstract submissions is 15 December 2025.

#compchem #aichem #mlchem https://t.co/ku5DmMfdUV

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Aitomistic @aitomistic

about 1 year ago

Calculating IR spectra is as easy as a few mouse clicks on Aitomistic Hub! The calculations are fast and accurate due to the use of AIQM2, recently published in Chemical Science. Visit https://t.co/H9XKxoJp5j for such calculations (registration free). #compchem #mlchem #aichem

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Aitomistic @aitomistic

about 1 year ago

Did you know that you can conveniently complete the hands-on exercises on #compchem, #mlchem, #ml, #ai, #aichem online via a web browser on Aitomistic Hub? That is, on the same platform where the courses are hosted. https://t.co/9dK7arSHyz

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Aitomistic @aitomistic

about 1 year ago

🆕 Pre-Register: Living Course on Aitomistic (#AI + Atomistic) #compchem 🚀 📚 Self-paced + interactive like webinars 🧪 Hands-on via Aitomistic Hub Continuously updated by @PavloDral Info & signup 👉 https://t.co/xEJKRuig5d #mlchem #aichem #ml

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Pavlo Dral @PavloDral

about 1 year ago

Only a few days left for the early-bird registration to the Symposium on Machine Learning and Quantum Chemistry #SMLQC 2025 https://t.co/S60jodctkd ! Organized by the one and only @VogLab #ml #compchem #mlchem #aichem @Smlqc1Smlqc

PavloDral's tweet photo. Only a few days left for the early-bird registration to the Symposium on Machine Learning and Quantum Chemistry #SMLQC 2025 https://t.co/S60jodctkd !

Organized by the one and only @VogLab

#ml #compchem #mlchem #aichem

@Smlqc1Smlqc https://t.co/v3c0Ku2Duy

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Aitomistic @aitomistic

about 1 year ago

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

aitomistic's tweet photo. 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 https://t.co/P0zQaZKnw8

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Aitomistic @aitomistic

about 1 year ago

🎓 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

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Pavlo Dral @PavloDral

over 1 year ago

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

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Dr. Edgar Carmenatty @edgarcarmenatty

over 1 year ago

Blazing Fast AI Security: NIST Winner! #MLChem #NIST #Cybersecurity #DataSecurity #AI #MachineLearning #Technology #Innovation #Speed #Efficiency

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Dr. Edgar Carmenatty @edgarcarmenatty

over 1 year ago

Quantum Cryptography: The Future is Now! #MLChem #PostQuantumCrypto #Cybersecurity #NIST #CryptoCompetition #Innovation #Technology #Science #DataSecurity #FutureTech

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Gian-Marco Rignanese @gmrigna

almost 3 years ago

Check out our latest work relying on Machine Learning to accelerate the discovery of electrides #materialsscience #mlchem #compchem https://t.co/1HraO2unMH

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Pavlo Dral @PavloDral

over 3 years ago

Enjoy reading this collection on insightful #mlchem and #ml in #compchem!

PCCP @PCCP

over 3 years ago

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

PCCP's tweet photo. 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 https://t.co/bkDUtrtlEt

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SMLQC @Smlqc1Smlqc

over 3 years ago

SMLQC talk & tutorial by @max_jr on ULaMDyn package for unsupervised learning of nonadiabatic dynamics is scheduled for February 16, 2023: https://t.co/PlTmZ9Cv4u About #SMLQC seminars: https://t.co/pHRvxiu2EL #mlchem #compchem

Smlqc1Smlqc's tweet photo. SMLQC talk & tutorial by @max_jr on ULaMDyn package for unsupervised learning of nonadiabatic dynamics is scheduled for February 16, 2023:
https://t.co/PlTmZ9Cv4u

About #SMLQC seminars: https://t.co/pHRvxiu2EL

#mlchem #compchem https://t.co/rpAZe2mnYR

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Dr. Mikhail V. Polynski @630_5th_Ave

almost 4 years ago

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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Pavlo Dral @PavloDral

about 4 years ago

Brief report, slides, and tutorials for using #ML in #compchem at CECAM #MLQC4Dyn school featuring #MLatom @XACSprogram https://t.co/yQmcvqygRM #mlchem @max_jr

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