Exciting news from Liverpool Chemistry #chemsky #chemchat news.liverpool.ac.uk/2025/11/18/u...

looking for a 5y postdoc to work with Stephen Dale (scholar.google.com/citations?us...) and myself within a collaboration between the Acceleration consortium at UofT and the Institute for Functional Intelligent Materials at NUS.

Greatly honoured to be serving for PRX Intelligence with this amazing editorial team! PRXI is a journal by scientists and for scientists. We will publish high-impact AI & ML research that advances the physical sciences. Please send us your physics related AI research! www.aps.org/about/news/2...

MERMAid is the perfect aid to extract your chemical reaction information. Check out our work and follow @thematterlab.bsky.social

The list of speakers is complete! Beilstein Nanotechnology Symposium 2025 “#SmartMaterials for advancing #healthcare”, 📅 June 3-5, 2025, in Limburg, Germany:  🔗 https://www.beilstein-institut.de/en/symposia/smart-nanomaterials-for-advancing-healthcare/?B=y #BeilsteinNanoHealthcare2025

Machine learning is great, but I’m still much more excited when a few well-chosen, physically motivated features explain your data

Do you know (or are you) a senior scientist in the USA who might like to move to Canada in the near future? The 2026 call for CERCs (Canada Excellence Research Chairs) was posted last month: 🧪 ⚛️ 🔭 🇨🇦

Come to #accelerate25 the premier conference on #aiformaterials #selfdrivinglabs #chemsky Please RT

Antisymmetry rules across chemical space also hold for #quantum chemistry response properties! Honoured to contribute to this project spearheaded by Takafumi Shiraogawa, and in collaboration with Simon Krug and Masahiro Ehara. #compchem #arxiv draft: arxiv.org/abs/2502.12761

Explore the dance of molecules! 💃📷 We estimate the rotational and vibrational partition functions for diatomic molecules, connecting QM to thermodynamics, using closed form integrals over states. youtu.be/bkyZb0jRhGY #StatisticalMechanics #PhysChem @uoft.bsky.social @chemuoft.bsky.social

Associate Professor or DTU Tenure Track Assistant Professor in Chemistry - DTU Chemistry 🇩🇰 efzu.fa.em2.oraclecloud.com/hcmUI/Candid... #compchem Candidates working within automatization, .... and application of ML in chemistry are particularly encouraged to apply.

We separated the partition function, showing how internal energy emerges from translational, rotational, and vibrational degrees of freedom. Then, we derived the translational partition function straight from the solution of Schrödinger's equation for the particle in a box. youtu.be/ekG_7mUenWA

Pumped about #MachineLearning the adaptive exact exchange admixture in hybrid #DFT approximations: It can even cure the infamous spin-gap problem (see below). Just out in @ScienceAdvances with D Khan, A Price, B Huang and M Ach! @uoft.bsky.social #CompChem www.science.org/doi/10.1126/...

Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration doi.org/10.1021/acs.jctc.4c01401 #compchem

Looking for some biochemists! I'm really intrigued by this. Could it really be true, or is it a hoax? Do I get it right that this could be a worthwhile strategy to combat cancer? www.youtube.com/watch?v=KjdA...

Entropy 🌪️📷 We discuss the relation of entropy S to disorder W, S = kln(W), k being Boltzmann's constant. Thanks to Stirling, this simplifies to S = kln(N) for N equally likely states! What impact of order on chemistry ⚗️ ! Watch here: youtu.be/K_sBgM0oMAg?... @uoft.bsky.social @chemuoft.bsky.social

Just dropped my latest #StatisticalMechanics lecture on YouTube! 🔥 I explore how the thermodynamics of work and heat align with the statistical mechanical view. Check the fascinating consistency between macro and micro worlds. Watch now: youtu.be/Zt4G0VLSx9A #Thermodynamics #Physics #Education #UofT

New #COMPCHEM frontiers: Universal Alchemical Harmonic Approximation (AHA) based potentials seamlessly transmutate chemical composition. We demonstrate AHAs applicability as a foundational baseline for Delta #MachineLearning across chemical compound space. 📷 doi.org/10.1063/5.02...

Unlock #StatisticalMechanics 101: internal energy, showcasing the partition function of the ideal gas, and then revealing the magic behind calculating pressure. Watch now: youtu.be/3hW33VjI_CY?... #Physics #Thermodynamics #Education @uoft.bsky.social @chemuoft.bsky.social

I am totally behind this appeal to preserve the skill of handwriting. What dismays me is, yet again, the confusion that this means cursive. I find it frankly bizarre that so many people seem unable to distinguish the two notions. www.theguardian.com/news/2025/ja...

Excited to have #selfdrivinglaboratories listed as one of the seven technologies to watch in 2025 by @nature.com Thanks to the #matterlab, the @accelerationc.bsky.social and of course all the global community on SDLs! @uoft.bsky.social @vectorinst.bsky.social l www.nature.com/articles/d41...

In the cover story of the February issue of @sciam.bsky.social I explain what biomolecular condensates are and why they are transforming cell biology. A short 🧵 (You'll need a subscription to read the article.) www.scientificamerican.com/article/myst...

The room I was given to teach #PhysicalChemistry @uoft.bsky.social has no chalkboards 😱 - o tempora, o mores! But then I can just as well record and share my lectures here: youtube.com/playlist?lis...

I finally got the time to clean up `qml`, and translated it to the new pip package `qmllib`, working with numpy2.0 with consistent argument and function naming github.com/qmlcode/qmllib

Associate professor or Tenure-track assistant professor in computational drug development, U Copenhagen 🇩🇰 employment.ku.dk/faculty/?sho... #compchem

My first post on @bsky.app. 👋 Please help me spread the word on our first 25' paper in JCTC 🙏 Led by Jon & Ofir and in collaboration with Shlomi Reuveni. Read to learn about informed resetting (ISR) and direct transit times (DTTs, aka transition path times). pubs.acs.org/doi/10.1021/...

Speaking of Pitt's Department of Chemical and Petroleum Engineering (which isn't here yet) ChemE is hiring in "areas of catalysis and energy" for Fall '25 start. #chemsky #chemjobs ⚗️🧪 cfopitt.taleo.net/careersectio...

Today I was asked in an interview about folks who use the weirdness of ✨quantum✨ to hawk pseudoscience junk. I think that kind of grift proliferates because of a big misunderstanding a lot of folks have about quantum mechanics, which is not really their fault! 🧵

Come and join a growing and exciting effort at the @uoft.bsky.social on #ai for #materialsdiscovery #chemsky as #assistantprofessor Please reshare massively

PhD opportunity! Interested in #compchem, organic materials e.g. #graphene, chemical #machine_learning? Want to be a part of a dynamic research family? Apply for a PhD @uobchemistry.bsky.social in our group. Deadline 3.2.2025, UK home fees, email me for details! #PhDjobs #PhDchemistry

Unusual heterocycles and biosynthesis of natural products, published today in Communications Chemistry 🧵

Faculty position doing AI for materials discovery! Come join us at the @uoftmse @uoft.bsky.social jobs.utoronto.ca/job/Toronto-... Plenty of exciting opportunities in the GTA and with @acceleration_c and @vectorinst.bsky.social in particular! Please share and retweet!

Wait no longer. Entropic lowering of reaction barriers. Online now. #ChemSky doi.org/10.1021/jacs... bsky.app/profile/marc...

CADD community, here's your chance to test how well your prediction models for affinity and ADMET *really* work in a real drug discovery program where all the data and protocols will be released openly!

#compchem Our last paper is out in Communications Chemistry: "Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction" nature.com/articles/s42... Converging ADAPT-VQE to CBS for small molecules where >100 logical qubits would be required! #quantumcomputing

With less than 1M compounds, our VQM24 dataset sets a new SOTA covering more comprehensively the compositional and configurational space of small molecules. Wonderful joint efforts by current and past team-members and collaborators. Hopefully useful for #ML & #compchem arxiv.org/abs/2405.05961