🎓 Applications are open for the IMAT Centre for Doctoral Training at @oxfordchemistry.bsky.social & @oxfordmaterials.bsky.social! Among many exciting topics, have a look at our projects P10 and P13, both combining MLIPs and #compchem with close experimental collaborations: imatcdt.chem.ox.ac.uk

#PsiK2025 selfie! Super to see the community so active & so much exciting #compchem research going on. And of course delighted to be here with members of our group 🙂

🚨 #machinelearning for #compchem goodies from our 🧑‍🚀 team incoming! After years of work it's time to share. Go check arxiv.org/abs/2508.15704 and/or metatensor.org to learn about #metatensor and #metatomic. What they are, what they do, why you should use them for all of your atomistic ML projects 🔍.

🧪🤖 Our first paper on autoplex is published! We describe an automated #compchem framework for building MLIP training datasets, and show a range of application examples. A pleasure to collaborate on this with @molecularxtal.bsky.social & team. Thank you everyone! doi.org/10.1038/s414...

📢pls share We are hiring! New opening for a W2 Professor in "experimental inorganic chemistry" @unibonn.bsky.social Deadline Oct. 10 t.co/EqMLA0fCuC

Mechanical properties of graphene oxide from machine-learning-driven simulations – now online in ChemComm (@chemcomm.rsc.org)! In this #compchem study, we explore the links between atomistic structure and mechanical behaviour in GO. Congratulations Zak & Bowen 🙂 Read more: doi.org/10.1039/D5CC...

Excited to share in @nature.com today: Broadband transient full-Stokes luminescence spectroscopy - detecting the most subtle changes in light polarization over time with unprecedented sensitivity. Grateful for the team that made this possible!😊 www.nature.com/articles/s41... #chirality #light

Read more about our MLIP distillation preprint in John’s thread! 🙂 #compchem #chemsky

Congratulations to the group‘s MChem students Georgi, Arun, Johana, and Cecilia on completing their projects & theses! They covered a range of topics across #compchem, ML, and materials chemistry applications – well done and thank you everyone 😀

Now published in @chemicalscience.rsc.org and highlighted as a #ChemSciPicks. Great work by @ffmmgg.bsky.social. Collab with @aicooper.bsky.social A Universal Foundation Model for Transfer Learning in Molecular Crystals #compchemsky #chemsky @unisouthampton.bsky.social @liverpooluni.bsky.social

🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT ⚛️🔥🧪🧬

🎉 DFT-accurate, with built-in uncertainty quantification, providing chemical shielding anisotropy - ShiftML3.0 has it all! Building on a successful @nccr-marvel.bsky.social-funded collaboration with LRM🧲⚛️, it just landed on the arXiv arxiv.org/html/2506.13... and on pypi pypi.org/project/shif...

Distilling atomistic foundation models! ⚗️🧪🤖 In this #compchem preprint, we describe a general (“architecture-agnostic”) approach to creating fast, application-specific MLIP models via synthetic data – led jointly by @jla-gardner.bsky.social & @dft-dutoit.bsky.social arxiv.org/abs/2506.10956

BaZrS3 is an emerging solar-cell material ☀️ In a preprint led by @biancapasca.bsky.social, we describe an ML potential that can tackle the structural complexity of amorphous and polycrystalline BaZrS3. Very happy to see this online! Read more at arxiv.org/abs/2506.01517

Alchemy Frontier Fund 2025 now open (aichemy.ac.uk/aichemy-fron...). Apply for 2-year projects of up to £1.25m to advance the frontiers of AI for chemistry. Deadline = Sept 12th 2025. Webinar to launch the fund on June 18th. For information, email: [email protected] @ukri.org #EPSRC #AI

It was great to take part in the @cecamevents.bsky.social Flagship Workshop on “Virtual Materials Design” at @kit.edu this week – and to see Litong, Shixuan, Natascia, & @biancapasca.bsky.social present their #compchem research! 😀

📢 Running molecular dynamics with time steps up to 64fs for any atomistic system, from Al(110) to Ala2? Thanks to 🧑‍🚀 Filippo Bigi and Sanggyu Chong, with some help from Agustinus Kristiadis, this is not as crazy as it sounds. Let us briefly introduce FlashMD⚡ arxiv.org/html/2505.19...

The first release of our text-to-crystal model, Chemeleon, is out in @natcomms.nature.com 🌈 Paper: www.nature.com/articles/s41... Code: github.com/hspark1212/c... You can sample an inorganic structure in minutes on a laptop thanks to @hspark1212.bsky.social - #CompChem that gives me goosebumps!

In Vancouver for a major conference on ceramic & glass technology! Looking forward to presenting some of our recent #compchem work, and to discussing what ML interatomic potentials can do in this exciting area 🙂 ceramics.org/event/16th-p...

graph-pes is John‘s open-source, all-round software package for fitting & fine-tuning graph-based ML interatomic potentials – do try it out, follow him for updates, and share! #chemsky #compchem 🧪

𝐖𝐄 𝐀𝐑𝐄 #𝐇𝐈𝐑𝐈𝐍𝐆 on the 𝐏𝐇𝐃 & 𝐏𝐎𝐒𝐓𝐃𝐎𝐂 level! If you are interested in #spectroscopy & #materials science for spin-/optoelectronics, please consider joining our team. Details on the positions and how to apply: www.feldmannlab.com/open-positions Sharing with your network is greatly appreciated!🙏:) #EPFL

Great to see this preprint online – a data-driven study of an amorphous metal–organic framework, led by @tcnicholas.bsky.social – thanks to Tom and everyone 🙂 Comments very welcome! arxiv.org/abs/2503.24367

Proud to see @Kinga' Master’s project published: 𝐀𝐧 𝐞𝐱𝐩𝐞𝐫𝐢𝐦𝐞𝐧𝐭𝐚𝐥 𝐝𝐚𝐭𝐚 𝐥𝐢𝐛𝐫𝐚𝐫𝐲 𝐟𝐨𝐫 𝐭𝐡𝐞 𝐟𝐮𝐥𝐥 𝐂𝐬𝐏𝐛(𝐂𝐥𝐱𝐁𝐫𝟏−𝐱)𝟑 𝐜𝐨𝐦𝐩𝐨𝐬𝐢𝐭𝐢𝐨𝐧𝐚𝐥 𝐬𝐞𝐫𝐢𝐞𝐬, open-access!⁣⁣ Great #collaboration with co-supervisor & friend @vlderinger.bsky.social, and thanks to @chemcomm.rsc.org for the invitation! pubs.rsc.org/en/content/a...

Amorphous silicon has a seemingly random structure – and yet there is more to it, as Louise demonstrates using #compchem & ML approaches. A great collaboration with @dadrabold.bsky.social! Read more in @naturecomms.bsky.social, openly available here: www.nature.com/articles/s41...

Exciting news for #chemsky - you can now follow all of your favourite @rsc.org journals on Bluesky! 🥳🧪⚗ go.bsky.app/QAaTTZ3

Happy to finally share our review on the broad (and quickly progressing!) field of chiral solution processable semiconductors! #ChemSky ⚗️🧪 www.nature.com/articles/s41...

📢 Highlighted on #PhysRevMaterials (not yet on 🦋), a little, insightful gem by 🧑‍🚀 Wei Bin, Raymond, Fede & Kevin, relevant for all of you #machinelearning electronic structure properties. Band alignment matters, but it shouldn't, so here's how to deal with it with a self-aligning loss! A short 🧵...

🤖 Interested in automated DFT or ab initio calculations for crystals or molecules? atomate2 could be your package! doi.org/10.26434/che... #compchem

In Cambridge today for a workshop on ML interatomic potentials! Photo with @jla-gardner.bsky.social, Natascia, @biancapasca.bsky.social, & Litong 🙂 #compchem

So seems like the group is on a roll this month! Here’s our latest work on parametrising coarse-grained models of sugars (disaccharides) by Astrid Brandner & in collaboration with Iain Smith, @pauloctsouza.bsky.social and @cg-martini.bsky.social pubs.acs.org/doi/10.1021/... #glycotime

📢 Paper + code release 📃💻 After 2 years of work, I'm excited to announce our newest paper, MatterGen, has been published in Nature! www.nature.com/articles/s41... We are also releasing all the training data, model weights, model code, and evaluation code on GitHub! github.com/microsoft/ma...

The new #CECAM program is now live! 76 exciting workshops, schools and conferences will be held across the network between April 2025 and March 2026! Explore our activities and apply to participate at: www.cecam.org/program

TB to September 2024: It’s been great to present a poster for the first time at the Faraday Discussion on Data-driven discovery in the chemical sciences! Heard such great ideas and comments and am excited for what’s to come #FD_Data

Come be my colleague! We are recruiting an Assistant Prof in #compchem - broadly defined, all areas are welcome, the key requirement is excellence! Deadline February 2. #academicjobs @chemjobber.bsky.social www.jobs.ac.uk/job/DLH550/a...

🎓 Applications are open for fully funded 4-year doctoral studentships within the IMAT Centre for Doctoral Training @ox.ac.uk! If you're interested in #compchem & ML, check out collaborative projects we have available with the Hayward and Steier groups, respectively: imatcdt.chem.ox.ac.uk

Congratulations Harry (and welcome to Bluesky!) 🎉 #compchem

Wintry views by the Thames earlier today ❄️🙂

Read this Perspective by @vlderinger.bsky.social, Lena Simine and collaborators, highlighting how recent advances in computational materials modelling and AI are bringing the design of amorphous materials within reach: www.nature.com/articles/s41...

Meet autoplex – our approach to automated ML potential fitting, built jointly with @molecularxtal.bsky.social & team in Berlin! In this preprint, we focus on exploring structures and training potential models "from scratch" with the help of automated workflows: arxiv.org/abs/2412.16736

Can we “design” amorphous materials with useful properties? We argue that #compchem & AI are bringing us closer towards this ambitious goal: rdcu.be/d3JD6

Just out: "A Universal Foundation Model for Transfer Learning in Molecular Crystals", trained on 706,126 molecular crystals from @ccdc.cam.ac.uk chemrxiv.org/engage/chemr... Led by Minggao & Xenofon; collaboration with @graemeday.bsky.social, who provided fine-tuning data @aichemyhub.bsky.social

Superb work by John! Follow him at @jla-gardner.bsky.social to read about his open-source software & science for ML interatomic potentials #compchem #ChemSky #CompChemSky

Join us next year for an RSC Faraday Discussions meeting on "data-driven discovery" in chemistry! This is a special format, with papers sent in advance (!) and discussed at the meeting. All details here: rsc.li/3QdkKDz - tagging #compchem #ChemSky (and @molecularxtal.bsky.social 🙂)

Thank you Janine! Looking forward to connecting with the growing #compchem / #ChemSky community on here 🙂