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Aron ⇋ e⁻

@aronwalsh.github.io
1.5K followers 846 following 251 posts

Virtual Chemist; Liúdramán; Personal Opinions

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Aron ⇋ e⁻ @aronwalsh.github.io · 05/04/2026
This robot must have some stories to tell #Londonmaxxing
A discarded robot in Hackney
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Jarvist Moore Frost @jarvist.bsky.social · 03/04/2026
A timely and eloquent essay, well worth reading by anyone in science.
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Geoff Hutchison @geoffhutchison.net · 02/04/2026
If you've got something really big - 100,000 atoms, a million atoms? I'd really like to try it out.
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Johann Brehmer @johannbrehmer.bsky.social · 25/03/2026
Come work with me on generative models for materials at CuspAI! We have: - a fantastic team lead by @wellingmax.bsky.social and @aronwalsh.github.io - important problems and fun methods - offices in beautiful Amsterdam, Cambridge, London, Berlin jobs.ashbyhq.com/cuspai/b8108...
jobs.ashbyhq.com
Applied ML Researcher (Generative Models)
Due to growth, we are seeking an experienced Applied ML Researcher (Generative Models)* to join our growing team and build SOTA generative models to design new materials at CuspAI.
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Rocío Mercado Oropeza @rociomer.bsky.social · 12/03/2026
Finally made it to #CCSC2026! Amazing talks this morning (day 3) from @vlderinger.bsky.social @mahrossi.bsky.social @molecularxtal.bsky.social 🤩 great to be here
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Aron ⇋ e⁻ @aronwalsh.github.io · 13/02/2026
#CompChem for life
An image of an Apple Pencil with “B3LYP/6-31G” engraved
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Nessa Carson @supersciencegrl.co.uk · 29/01/2026
The Next Generation of AI Chemists: a programme for penultimate-year UK-based undergrads from underrepresented backgrounds (women, gender minorities, LGBTQ+, ethnic minority, disability, carers, low socioeconomic background, first in family to uni). #chemsky aichemy.ac.uk/next-generat...
aichemy.ac.uk
Next Generation of AI Chemists Programme – aichemy
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Nature Reviews Methods Primers @natrevmethodsprimers.nature.com · 23/01/2026
Day 🔟 of the NRMP 5th Anniversary Highlights 🧁 Last, but not least, we chatted with @aronwalsh.github.io to learn more about the trends, opportunities, and challenges in using #AI for material design. 🌟 www.nature.com/articles/s43...
nature.com
Materials design for the future with AI assistance - Nature Reviews Methods Primers
Advancements in artificial intelligence and machine learning are reshaping scientific research, with notable benefits for materials design and modelling. We spoke with Aron Walsh, Professor in Materia...
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Seán Kavanagh @kavanaghsean.bsky.social · 21/01/2026
Defect simulations are notoriously sensitive to the many choices required 👨‍💻📊 In this Perspective, we highlight best practices in calculating 𝘢𝘯𝘥 𝘳𝘦𝘱𝘰𝘳𝘵𝘪𝘯𝘨 defect properties, hoping to establish guidelines for robust, transparent and reproducible defect simulations 🌟 www.nature.com/articles/s41...
nature.com
Guidelines for robust and reproducible point defect simulations in crystals - Nature Reviews Materials
Point defects critically influence material properties and require accurate computational modelling for reliable predictions. This Perspective outlines best practices for defect simulations using supe...
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FX Coudert @nanoporous.net · 09/01/2026
So happy, new chalk drawing in my lecture room this morning! 🤩 Thanks www.instagram.com/lestableauxd...
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John F Wu @jwuphysics.bsky.social · 02/01/2026
"Now What?" by John J Hopfield is a beautiful read for researchers at all career stages, and especially so for those who wish not to simply solve problems, but rather identify and solve a PROBLEM -- a kind of the deepest question. pni.princeton.edu/sites/g/file...
pni.princeton.edu
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Aron ⇋ e⁻ @aronwalsh.github.io · 29/12/2025
A winter refresh in Porto #BraggYourPattern
Photograph of a tile in a Porto church
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Johann Brehmer @johannbrehmer.bsky.social · 15/12/2025
Come work with us at @cuspai.bsky.social in the generative model team! Excited about flow / diffusion models and chemistry? Looking for impact? jobs.ashbyhq.com/cuspai/b8108... Join a great team lead by @wellingmax.bsky.social and Aron Walsh, work in Amsterdam / Cambridge / London / Berlin. 1/2
jobs.ashbyhq.com
Applied ML Researcher (Generative Models)
Due to growth, we are seeking an experienced Applied ML Researcher (Generative Models)* to join our growing team and build SOTA generative models to design new materials at CuspAI.
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Aron ⇋ e⁻ @aronwalsh.github.io · 22/11/2025
Only four decades late to the party, but The Sugarcubes are great. Soundtrack for an afternoon of writing, while watching the rain pour outside www.youtube.com/watch?v=vz9W...
youtube.com
The Sugarcubes - Motorcrash
YouTube video by björk
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Aron ⇋ e⁻ @aronwalsh.github.io · 22/11/2025
How could you not love #crystallography? An approximation of the incommensurate structure of Y⅓TaO₃ #ChemSky arxiv.org/pdf/2511.01241
A large crystal structure model of Y1/3TaO3 in a 12x12x2 expansion
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Jan Rosenow @janrosenow.bsky.social · 21/11/2025
Solar capacity is expected to triple based on new projects in the pipeline. Total global solar capacity, including all projects in construction and planned, is expected to reach almost 3 terawatts, with 80% concentrated in just 15 countries. Data @globalenergymon.bsky.social
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Aron ⇋ e⁻ @aronwalsh.github.io · 12/11/2025
"Your invitation to review for..." x n, where n is a number that's larger than you expect #ChemSky
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Aron ⇋ e⁻ @aronwalsh.github.io · 12/11/2025
"We have successfully received your letter of recommendation" x n, where n is a number that's larger than you expect #ChemSky
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Nature @nature.com · 12/11/2025
Computer scientist Yoshua Bengio has become the first person to have their work cited more than one million times on the search engine Google Scholar go.nature.com/4oywvUV
go.nature.com
‘Godfather of AI’ becomes first person to hit one million citations
The milestone makes machine-learning trailblazer Yoshua Bengio the most cited researcher on Google Scholar.
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Sam Blau @samblau.bsky.social · 04/11/2025
I'm hiring postdocs @berkeleylab.lbl.gov to drive cutting-edge research involving MLIPs, high-throughput workflows, chemical reaction networks, generative models, and open-source software dev. Full position description + application here: forms.gle/zePBZDmciXez... #Chempostdoc #AI4Science
forms.gle
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Kasper S. Pedersen @kasperspedersen.bsky.social · 03/11/2025
👋New preprint: "Interplay of Redox Non-Innocence and Symmetry Breaking in a 4d Coordination Framework" 🧪We’ve made Mo(pyz)₂I₂, the 4d cousin of the Cr(pyz)₂X₂ family — with redox-active ligands, symmetry breaking, semiconducting transport, and very strong magnetic interactions. 🔗👇
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Dare Obasanjo @carnage4life.bsky.social · 01/11/2025
arXiv will no longer accept review articles and position papers unless they have been accepted at a journal or a conference and complete successful peer review. This is due to being overwhelmed by a hundreds of AI generated papers a month. Yet another open submission process killed by LLMs.
blog.arxiv.org
Attention Authors: Updated Practice for Review Articles and Position Papers in arXiv CS Category – arXiv blog
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Prof Chris Jackson @seismatters.bsky.social · 29/10/2025
Nobody makes enemies by finishing their talk early…
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Aron ⇋ e⁻ @aronwalsh.github.io · 30/10/2025
I am not sure how many solid-state chemists are lurking here, but I bet 10p that CaSnO3 is not magnetic (with or without CO2) pubs.rsc.org/en/Content/A...
pubs.rsc.org
Supercritical CO2-modulated phase transition in CaSnO3 from orthorhombic to cubic symmetry for room-temperature ferromagnetism
The advancement of nanotechnology has enabled magnetic nanomaterials to exhibit remarkable potential and application value in medicine, transportation, information storage, and spintronics owing to th...
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Nadine, Hunter of Rocks @nadwgab.bsky.social · 26/10/2025
299 of #365Minerals 🧪⚒️ Spherocobaltite: - A carbonate mineral - Found in hydrothermal deposits containing cobalt - Named for its spherical shape and cobalt composition #minerals
Botryoidal aggregates of bright pink spherocobaltite. From the Democratic Republic of the Congo.

Specimen on display in the Natural History Museum, London.
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Johannes Gierschner @gierschner.bsky.social · 25/10/2025
🤨No & No again! 👉 "Stale Citations" are an integral part of science: to give credit to crucial works of the past, avoiding 'reinventions', being a plague in research, e.g. in #chemsky #pisky Your biased AI Tool to keep "research fresh" is a tombstone of science. Spooky indeed 😱 #researchintegrity
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Janine George @molecularxtal.bsky.social · 25/10/2025
So much software reuse is untracked as people cite the software in the SI or because there are upper limits to citations. 🙃 I have never understood this.
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Aron ⇋ e⁻ @aronwalsh.github.io · 25/10/2025
Imagine if Alan Turing had access to Claude Code #CompChem
Photograph of 1940s code written by Alan Turing for the Mark 1 computer at the University of Manchester
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Marcel Swart @marcelswart.bsky.social · 25/10/2025
Axel Becke, one of the big names in DFT development over the past 40 years, has passed away #CompChem #ChemSky (source Russell Boyd)
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Martijn Zwijnenburg @zwijcompchem.bsky.social · 24/10/2025
Next Thursday afternoon, 30/10, the @thomasyoungcentre.bsky.social is organising a symposium in London on modelling battery materials with as speakers Marie-Liesse Doublet (Montpellier), Alex Squires (Birmingham) and Benjamin Morgan (Bath).
thomasyoungcentre.org
TYC Symposium: Batteries - THOMAS YOUNG CENTRE
Marie-Liesse Doublet, Montpelier - The Mirage of Anionic Redox for High-Energy Batteries Alexander Squires, Birmingham - Mixed-anion NaTaOxCl6-2x oxychlorides: From crystalline to amorphous networks f...
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Aron ⇋ e⁻ @aronwalsh.github.io · 21/10/2025
The number of emails from potential PhDs & postdocs has skyrocketed this year. I can see many factors (from geopoliticial to scientific), but it's genuinely tough to deal with. I also remember the feeling of getting no response... #ChemSky
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Jake Yeston @jakeyeston.bsky.social · 16/10/2025
Lots of great chemsky content in @science.org this week, including a remarkable porphyrin nanobelt from the Saywell and Anderson groups 🧪 www.science.org/doi/10.1126/...
ball-and-stick and line structures of a porphyrin nanobelt
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FX Coudert @nanoporous.net · 15/10/2025
Most journals now accept format-free submission (and the others should). Another example of “using AI” to solve a problem that could easily be solved another way?
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Ben Blaiszik @benblaiszik.bsky.social · 15/10/2025
🔥We're excited to announce a major milestone for the machine-learned interatomic potential (MLIP) ecosystem: TorchSim is moving to community ownership and governance through a partnership with Radical AI and the open-source community! TorchSim is an atomistic simulation engine built for the AI era.
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Birmingham 81 @birmingham81.bsky.social · 14/10/2025
In case you haven't seen it yet, the 2023 film Rye Lane is on the BBC iPlayer and is a total delight ▶️📺 www.bbc.co.uk/iplayer/epis...
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Aron ⇋ e⁻ @aronwalsh.github.io · 14/10/2025
Historical evidence of life before matplotlib #CompChem
Screenshot from the materials modelling code GULP
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Cory Simon @corymsimon.bsky.social · 13/10/2025
my PhD student G. Fabusola trained and tested machine learning algorithms to parse the response pattern of a conductive-MOF sensor array from K. Mirica's group! 👃 the electronic nose could detect and differentiate toxic gases and H₂S/SO₂ mixtures at ppm-levels. pubs.acs.org/doi/10.1021/...
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Aron ⇋ e⁻ @aronwalsh.github.io · 13/10/2025
You never know what you’ll find while wandering around London #ChemSky
A photograph of a memorial for Michael Faraday at Elephant and Castle in London
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Jet Lee @jetsinglee.bsky.social · 09/10/2025
Very strange to see #MOFs on mainstream tv after the #NobelPrize in #chemistry announcement. I guess it’s going to pop up in everyday lives more than usual! Congratulations again to the winners and a special shoutout to Prof. Susumu Kitagawa - a partial alumni gathering photo below #chemsky
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Stuart Batten @sbattenresearch.bsky.social · 08/10/2025
Just a little humble brag. Here's me getting my PhD with my supervisors - Bernard Hoskins and newly minted #NobelPrize Laureate Richard Robson. So thrilled for Richard, and thinking also of Bernard tonight (who passed away many years ago but was a crucial collaborator of Richard's). #Chemsky #ozchem
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Aron ⇋ e⁻ @aronwalsh.github.io · 08/10/2025
"We propose that a new and potentially extensive class of solid polymeric materials with unprecedented and possibly useful properties..." Quite a strong opening line by Hoskins and Robson pubs.acs.org/doi/abs/10.1...
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Jennie Martin @jennieemartin.bsky.social · 04/10/2025
Not sure this was intended as a materials discovery sign... but it is now #chemsky #compchemsky
Photo of small wooden sign saying "I have a crystal for that"
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Philip Ball @philipcball.bsky.social · 04/10/2025
Yeah. Sorry. Also: I hope you'll buy my books.
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Aron ⇋ e⁻ @aronwalsh.github.io · 04/10/2025
"Review articles are a relic of the past" - overheard in a meeting yesterday. Deep research tools give a focused & referenced report to your specification. @kamat.bsky.social wrote a nice piece (pubs.acs.org/doi/10.1021/...), which emphasises that the key ingredient is saying something new #ChemSky
Screenshot from a deep research report on https://gemini.google.com
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Stefano Canossa @stecanossa.bsky.social · 04/10/2025
My tutorial review on single crystal diffraction analysis is now online @crystengcomm.rsc.org! Students, supervisors, and reviewers: Please consider this thought-provoking read to discover many facets of the crystallographic practice that are often overlooked or misunderstood 💎 #crystallography
pubs.rsc.org
Useful practices in single crystal diffraction analysis of reticular structures
Single crystal diffraction analysis remains the gold standard for the three-dimensional atomic structure characterization of framework materials such as metal–organic frameworks, covalent organic fram...
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Dan Garisto @dangaristo.bsky.social · 08/09/2025
I've complained a couple times about the lack of physics community here but not done much about it! New commitment: I'll post one interesting arXiv paper a day until things are better. (To the folks who follow me for non-physics science policy, don't worry; plenty more of that reporting to come.)
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Seán Kavanagh @kavanaghsean.bsky.social · 29/09/2025
Defect calculations have many pitfalls and key considerations for achieving good accuracy 🎯 In this perspective, we discuss these issues, how to avoid and how we can make defect simulations more reproducible – particularly important with more ML developments! 📊 chemrxiv.org/engage/chemr...
chemrxiv.org
Guidelines for robust and reproducible point defect simulations in crystals
Many physical properties of functional materials are governed by their impurities rather than their bulk characteristics. Defects in crystals can activate electronic and ionic conductivity, create act...
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Shun Tokuda / 徳田 駿 @shuntokuda.bsky.social · 28/09/2025
Celebrated the day 1 of my new hobby with this coolest framework
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Jenny Yang @chemjen.bsky.social · 23/09/2025
This is bonkers - in popular energy-related areas, 10 -15% of the TOTAL papers are reviews or perspectives @pubs.acs.org #ACSEnergyLetters Editorial: Should You Really be Writing A(nother) Review Manuscript? pubs.acs.org/doi/10.1021/...
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