⏳1 day left! Nominations close on 13 March at 11:59 pm for the 2026 Chemical Science Lectureship in digital chemistry. See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate. We look forward to receiving your nomination. #CompChem #MLChem #AIChem #MachineLearning
⏳2 days to go! Nominations close on 13 March for the 2026 Chemical Science Lectureship in digital chemistry. See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate. We look forward to receiving your nomination. #CompChem #MLChem #AIChem #MachineLearning
⏳3 days to go! Nominations for the 2026 Chemical Science Lectureship in digital chemistry close on 13 March. See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate. #CompChem #MLChem #AIChem #MachineLearning
⏳4 days to go! Send us your nomination for the 2026 Chemical Science Lectureship in digital chemistry by 13 March! See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate. We look forward to receiving your nomination.
#CompChem #MLChem #AIChem #MachineLearning
⏳There is one week left to send us your nomination for the 2026 Chemical Science Lectureship in digital chemistry! See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate.
#CompChem #MLChem #AIChem #MachineLearning
🔈 We've extended the deadline for nominations for the 2026 Chemical Science Lectureship to 13 March. So keep sending those nominations to us!
See rsc.li/chemsci-lectureship26 for details about eligibility and how to nominate.
#CompChem #MLChem #AIChem #MachineLearning
⏳ The closing date to nominate someone for the 2026 Chemical Science Lectureship is fast approaching!
Details about eligibility and how to nominate are here: rsc.li/chemsci-lectureship26
#compchem #mlchem #AIChem #machinelearning
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 JCTC: doi.org/10.1021/acs.....
#compchem #mlchem
We are looking forward to receiving your digital chemistry Lectureship nominations!
Please see here for details: rsc.li/chemsci-lectu...
#CompChem #MLChem #AIChem #MachineLearning
Our latest work in the Journal of Chemical Theory and Computation (JCTC) is out! We demonstrate the flexibility of MLatom for surface hopping simulations using both machine learning and quantum chemistry methods. Paper: doi.org/10.1021/acs.... Shout-out to the team #machinelearning #compchem #mlchem
💡 Only two more weeks left to nominate for the 2026 Chemical Science Lectureship! Open to leading researchers who have made a significant contribution to AI, ML, or automation in chemistry in the past 5 years.
Details here: rsc.li/chemsci-lectu...
#CompChem #MLChem #AIChem #MachineLearning
AIQM3 is out in 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 barriers.
doi.org/10.1021/acs....
#compchem #mlchem
@olexandr.bsky.social
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 JCTC:
doi.org/10.1021/acs....
#compchem #mlchem #moleculardynamics
Our recent @ChemicalScience article ‘AIQM2: organic reaction simulations beyond DFT’ ( pubs.rsc.org/doi/D5SC02802G ) 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.rsc.org !
Read more about it: doi.org/10.1039/D5SC...
Detailed tutorials, etc., are coming soon. Stay tuned!
#compchem #mlchem
I am looking forward to participating in Faraday Discussion's Molecular excited states theory and experiment, 14-16 September 2026, Cambridge, UK, rsc.li/excitedstate...
Deadline for Oral abstract submissions is 15 December 2025.
#compchem #aichem #mlchem
2/2 If you are interested in the course on @aitomistic.com , it is available online for free for academic users. You can also pre-register for a living & course with webinars. See more at aitomistic.com/en/sub/course
#compchem #mlchem #aichem
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 aitomistic.xyz for such calculations (registration free).
#compchem #mlchem #aichem
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.
aitomistic.com/en/sub/course
🆕 Pre-Register: Living Course on Aitomistic (#AI + Atomistic) #compchem 🚀
📚 Self-paced + interactive like webinars
🧪 Hands-on via Aitomistic Hub
Continuously updated by @pavlodral.bsky.social
Info & signup 👉 www.aitomistic.com/en/sub/livin...
#mlchem #aichem #ml
Only a few days left for the early-bird registration to the Symposium on Machine Learning and Quantum Chemistry #SMLQC 2025 www.smlqc2025.com !
Organized by the one and only Konstantinos Vogiatzis
#ml #compchem #mlchem #aichem
Theoretical study on accurate and affordable molecular IR spectra calculations with the AIQM methods available on our Aitomistic Hub (aitomistic.xyz) was recently published in J. Phys. Chem. A.
Paper: doi.org/10.1021/acs....
Video recap: youtu.be/hkzM5qC8njI
#compchem #mlchem #aichem
🎓 The #compchem & #AI (July 2025) course by @pavlodral.bsky.social is now FREE for academic users!
Learn ML tools for atomistic simulations — hands-on & updated.
Access via 👉 aitomistic.xyz
Details 🔔 dr-dral.com/aicompchem_c...
#mlchem #aichem #AcademicFree
Meet OMNI-P2x — the First Universal #ML Potential for Excited States! #compchem #aichem #mlchem #neuralnetwork
youtube.com/shorts/sMr7Z...
- Preprint: doi.org/10.26434/che...
- Tutorial: github.com/dralgroup/om...
- Aitomistic Hub: www.aitomistic.xyz
