#aichem
LightNews LightNews
robpollice.mstdn.science.ap.brid.gy
Open postdoc position available in my group in AI-assisted molecular simulations: https://www.rug.nl/about-ug/work-with-us/job-opportunities/?details=00347-02S000B1LP&cat=wp #aichem
November 28, 2024 at 6:36 PM
aicooper.bsky.social
We’ve got >180 attendees at our inaugural EPSRC @aichemyhub.bsky.social conference at @imperialchemistry.bsky.social in London. Hope everyone enjoys it! aichemy.ac.uk/event/aichem...
AIchemy Inaugural Annual Conference – March 2025 – aichemy
aichemy.ac.uk
March 17, 2025 at 10:20 AM
robpollice.mstdn.science.ap.brid.gy
#RobSelects preprint of the week #ChemRxiv: A foundation model for proton nuclear magnetic resonance spectroscopy. #aichem https://doi.org/10.26434/chemrxiv.15007823/v2
October 5, 2026 at 7:35 PM
aitomistic.com
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
August 17, 2025 at 1:19 AM
pavlodral.bsky.social
#aichem #compchem intelligent assistant Aitomia for #Aitomistic (AI+aitomistic) & quantum chemical simulations
More info at: mlatom.com/aitomia
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
YouTube video by Prof. Pavlo O. Dral
youtu.be
May 16, 2025 at 12:31 PM
jamba.bsky.social
aichem logo aí alguém pra me cobrir, quero tirar férias #fui
jamba.bsky.social Jambinha, o estouro da boiada @jamba.bsky.social · Jan 6
primeiros dois dias no trabalho e fazendo as demandas mais fodase que existem, não sei pq não teve recesso esse ano, tem nada urgente pra fazer
January 6, 2026 at 12:57 PM
chemicalscience.rsc.org
We are looking forward to receiving your digital chemistry Lectureship nominations!
Please see here for details: rsc.li/chemsci-lectu...

#CompChem #MLChem #AIChem #MachineLearning
February 20, 2026 at 4:15 PM
pavlodral.bsky.social
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
August 13, 2025 at 2:46 AM
chemicalscience.rsc.org
🔈 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
February 27, 2026 at 12:55 PM
chemicalscience.rsc.org
⏳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
March 11, 2026 at 2:55 PM
chemicalscience.rsc.org
⏳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
March 10, 2026 at 2:24 PM
robpollice.mstdn.science.ap.brid.gy
#RobSelects preprint of the week #ChemRxiv: Predicting anomeric stereoselectivity of glycosylation reactions with machine learning. #aichem https://doi.org/10.26434/chemrxiv-2024-jw9dx
November 18, 2024 at 1:08 PM
pavlodral.bsky.social
Talk ✅ #iupac2025 #compchem #mlchem #aichem
July 17, 2025 at 8:25 AM
aitomistic.com
🎓 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
Aitomistic Hub
Aitomistic Hub – On-Demand Online Resources for Your AI Atomistic Simulations
aitomistic.xyz
July 15, 2025 at 4:11 PM
pavlodral.bsky.social
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
December 3, 2025 at 5:26 AM
pavlodral.bsky.social
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
Meet OMNI-P2x — the First Universal NN Potential for Excited States! #AI #chemistry #neuralnetworks
YouTube video by Prof. Pavlo O. Dral
youtube.com
May 13, 2025 at 3:47 PM
chemicalscience.rsc.org
💡 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
February 15, 2026 at 2:00 PM
starxeed.bsky.social
When the Sun's Higher Self Meets The Sun in an AI Year Ruled By The Sun ☉

ophiuchus3x.substack.com/p/the-aichem...

#AI #lionsgateportal
August 14, 2025 at 8:27 PM
robpollice.mstdn.science.ap.brid.gy
#RobSelects preprint of the week #ChemRxiv: Multi-agent framework for planning and evaluating safety in chemistry and materials laboratories. #aichem https://doi.org/10.26434/chemrxiv.15004378/v1
June 8, 2026 at 6:36 PM
robpollice.mstdn.science.ap.brid.gy
#RobSelects paper of the week #chemicalscience: Variational autoencoder for property-directed inverse design of organic copolymers. #aichem https://doi.org/10.1039/D4SC05900J
Inverse design of copolymers including stoichiometry and chain architecture
The demand for innovative synthetic polymers with improved properties is high, but their structural complexity and vast design space hinder rapid discovery. Machine learning-guided molecular design is a promising approach to accelerate polymer discovery. However, the scarcity of labeled polymer data and the
pubs.rsc.org
December 31, 2024 at 10:32 AM
robpollice.mstdn.science.ap.brid.gy
#RobSelects preprint of the week #ChemRxiv: Translating images of 3D molecule models to digital molecule representations. #aichem https://doi.org/10.26434/chemrxiv-2024-zvcb4-v3
November 25, 2024 at 9:24 PM
robpollice.mstdn.science.ap.brid.gy
#RobSelects paper of the week #jctc: Incorporating neural networks into the PBE functional for local density-dependent reparameterization of exchange and correlation terms. #aichem https://doi.org/10.1021/acs.jctc.6c00270
May 4, 2026 at 9:22 AM
aichemyhub.bsky.social
Start your January off and sign up for our webinar today at 2pm!

Andrea Dimitracopoulos – COO & Co-founder, Deepmirror

Federico Ottomano – Imperial College London

Register now ➡️ aichemy.ac.uk/event/aichem...
January 21, 2026 at 9:27 AM
chemicalscience.rsc.org
⏳ 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
February 24, 2026 at 11:31 AM
robpollice.mstdn.science.ap.brid.gy
#RobSelects paper of the week #jctc: Implementing computationally efficient and precise second-order derivatives for an equivariant graph neural network architecture for molecules via automatic differentiation. #aichem https://doi.org/10.1021/acs.jctc.4c01790
April 28, 2025 at 8:18 AM