University unveils plans to establish UK's flagship AI-driven materials discovery centre - University of Liverpool News University unveils plans to establish UK's flagship AI-driven materials discovery centre

Exciting news from Liverpool Chemistry

#chemsky #chemchat

news.liverpool.ac.uk/2025/11/18/u...

Location would be at NUS, super exciting project dealing with amons and defects! Please get in touch with Stephen and myself if interested, or retweet!

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

Statistical Mechanics 6_2 YouTube video by Prof von Lilienfeld

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.

Statistical Mechanics 5_2 YouTube video by Prof von Lilienfeld

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

Thanks, Jean-Philip!

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 Algorithmic reaction explorations based on transition state searches can now routinely predict relatively short reaction sequences involving small molecules. However, applying these algorithms to deep...

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

😀 yes, but maybe it's already unique with even fewer properties?

Thanks, do you know of any studies that have already assessed their effectiveness? And should we be devising drugs that inhibit glutamine synthesis in the body?

fully agreed, in order to mimic multiple properties _and_ size (or weight) the likelihood for another system to match water would be zero. My question would be: How many (and which) properties does it take?

New Study Confirms that Cancer Cells Ferment Glutamine YouTube video by Talking Cancer With Professor Thomas Seyfried

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...

a man in a suit and tie is covering his mouth with his hands and making a funny face . ALT: a man in a suit and tie is covering his mouth with his hands and making a funny face .

4/n One could certainly argue that all compounds are represented as discrete and distinct points in Hilbert space. Unfortunately, I have no idea what this implies in terms of philosophy! But maybe you can help, or some philosopher on bsky.social who's interested in this ...

3/n the nature of the property also matters: Is it a scalar, a tensor, or a field? The electron charge density for example is, by virtue of Hohenberg Kohn, in a unique 1-to-1 relationship with Psi, thereby implying that no other compound B will exhibit the same electron density as compound A.

2/n This is not uncommon, the energy for example (O_1 = H), is often (near-)degenerate in chemical space. However, afaik the likelihood for this to happen for one, or n, properties, is neither understood nor studied enough. I'd guess it decays rapidly with n even for generous error margins ...

1/n Within some error margin, two compounds A and B can, by coincidence, exhibit the same property P_1 if their QM expectation values of the operator of P_1 happens to be sufficiently close, i.e. it is not necessarily true that <Psi_A | O_1 | Psi_A> != <Psi_B | O_1 | Psi_B>.

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

Statistical Mechanics Lec 3_2 YouTube video by Prof von Lilienfeld

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

Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic dist

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...

Statistical Mechanics Lec 3_1 YouTube video by Prof von Lilienfeld

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

Signature moves: are we losing the ability to write by hand? We are far more likely to use our hands to type or swipe than pick up a pen. But in the process we are in danger of losing cognitive skills, sensory experience – and a connection to history

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...

Self-driving laboratories, advanced immunotherapies and five more technologies to watch in 2025 Sustainability and artificial intelligence dominate our seventh annual round-up of exciting innovations.

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...