Volker Deringer
@vlderinger.bsky.social
Computational chemist, curious about the atomic-scale structure of materials & ML for chemistry. Professor of Materials Chemistry at the University of Oxford
🎓 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
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
Home | IMAT CDT
imatcdt.chem.ox.ac.uk
November 11, 2025 at 11:29 AM
🎓 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
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
Reposted by Volker Deringer
🚨 #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 🔍.
August 22, 2025 at 7:40 AM
🚨 #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...
An automated framework for exploring and learning potential-energy surfaces - Nature Communications
Machine learning is revolutionising materials modelling but requires high-quality training data. Here, the authors introduce autoplex, an open framework automating exploration and fitting of potential...
doi.org
August 21, 2025 at 11:00 AM
🧪🤖 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...
Reposted by Volker Deringer
📢pls share
We are hiring! New opening for a W2 Professor in "experimental inorganic chemistry" @unibonn.bsky.social
Deadline Oct. 10 t.co/EqMLA0fCuC
We are hiring! New opening for a W2 Professor in "experimental inorganic chemistry" @unibonn.bsky.social
Deadline Oct. 10 t.co/EqMLA0fCuC
August 19, 2025 at 8:09 PM
📢pls share
We are hiring! New opening for a W2 Professor in "experimental inorganic chemistry" @unibonn.bsky.social
Deadline Oct. 10 t.co/EqMLA0fCuC
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...
Read more: doi.org/10.1039/D5CC...
June 27, 2025 at 3:56 PM
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...
Read more: doi.org/10.1039/D5CC...
Reposted by Volker Deringer
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
Broadband transient full-Stokes luminescence spectroscopy - Nature
A high-sensitivity, broadband, transient, full-Stokes spectroscopy setup is demonstrated, which can detect quickly varying small signals from chiral emitters.
www.nature.com
June 26, 2025 at 6:23 AM
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
Excited to share the pre-print we’ve been working on for the last ~4 months:
“Distillation of atomistic foundation models across architectures and chemical domains”
Deep dive thread below! 🤿🧵
“Distillation of atomistic foundation models across architectures and chemical domains”
Deep dive thread below! 🤿🧵
June 23, 2025 at 5:23 PM
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 😀
June 19, 2025 at 12:58 PM
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 😀
Reposted by Volker Deringer
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
A Universal Foundation Model for Transfer Learning in Molecular Crystals
#compchemsky #chemsky
@unisouthampton.bsky.social @liverpooluni.bsky.social
This week's #ChemSciPicks comes from @graemeday.bsky.social (University of Southampton), @ffmmgg.bsky.social, Chengxi Zhao, Xenphon Evangelopoulos, and @aicooper.bsky.social (University of Liverpool).
Read the full paper here: doi.org/10.1039/D5SC...
#ChemSky
Read the full paper here: doi.org/10.1039/D5SC...
#ChemSky
June 18, 2025 at 8:57 PM
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
A Universal Foundation Model for Transfer Learning in Molecular Crystals
#compchemsky #chemsky
@unisouthampton.bsky.social @liverpooluni.bsky.social
Reposted by Volker Deringer
🚀 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 ⚛️🔥🧪🧬
June 18, 2025 at 11:24 AM
🚀 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 ⚛️🔥🧪🧬
Reposted by Volker Deringer
🎉 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...
June 17, 2025 at 1:18 PM
🎉 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
Distillation of atomistic foundation models across architectures and chemical domains
Machine-learned interatomic potentials have transformed computational research in the physical sciences. Recent atomistic `foundation' models have changed the field yet again: trained on many differen...
arxiv.org
June 17, 2025 at 9:23 AM
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
Machine-learning-driven modelling of amorphous and polycrystalline BaZrS$_{3}$
The chalcogenide perovskite material BaZrS$_{3}$ is of growing interest for emerging thin-film photovoltaics. Here we show how machine-learning-driven modelling can be used to describe the material's ...
arxiv.org
June 11, 2025 at 7:06 AM
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
Reposted by Volker Deringer
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: funding@aichemy.ac.uk @ukri.org #EPSRC #AI
June 10, 2025 at 7:34 AM
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: funding@aichemy.ac.uk @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! 😀
June 4, 2025 at 2:09 PM
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! 😀
Reposted by Volker Deringer
📢 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...
May 27, 2025 at 7:03 AM
📢 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...
Reposted by Volker Deringer
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!
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!
Exploration of crystal chemical space using text-guided generative artificial intelligence - Nature Communications
The vastness of chemical space makes discovering new materials challenging. Here, authors propose a generative AI model enabling crystal structures generation from textual descriptions, accelerating m...
www.nature.com
May 13, 2025 at 7:04 AM
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!
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...
ceramics.org/event/16th-p...
May 5, 2025 at 12:56 AM
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...
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 🧪
I've been working hard behind the scenes, and am excited to announce that graph-pes version 0.1.0 is now out!
🚨 Introducing graph-pes: a unified framework for building, training and using graph-based machine-learned models of potential energy surfaces! 🚨
#compchem #ML #ChemSky #CompChemSky
#compchem #ML #ChemSky #CompChemSky
April 25, 2025 at 12:31 PM
Reposted by Volker Deringer
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
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
April 22, 2025 at 6:11 AM
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
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
Very pleased to share our latest #compchem preprint, bringing together amorphous MOFs, ML potentials, and topology analysis.
The structure and topology of an amorphous metal-organic framework
https://arxiv.org/pdf/2503.24367
Thomas C. Nicholas, Daniel F. Thomas du Toit, Louise A. M. Rosset, Davide M. Proserpio, Andrew L. Goodwin, Volker L. Deringer.
https://arxiv.org/pdf/2503.24367
Thomas C. Nicholas, Daniel F. Thomas du Toit, Louise A. M. Rosset, Davide M. Proserpio, Andrew L. Goodwin, Volker L. Deringer.
April 2, 2025 at 9:26 AM
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
Reposted by Volker Deringer
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...
Great #collaboration with co-supervisor & friend @vlderinger.bsky.social, and thanks to @chemcomm.rsc.org for the invitation!
pubs.rsc.org/en/content/a...
An experimental data library for the full CsPb(ClxBr1−x)3 compositional series
A complete series of CsPb(ClxBr1−x)3 mixed-halide perovskites with x = 0–1 in small steps is reported, and their structural and optical properties characterised. A comparison of synthetic approaches s...
pubs.rsc.org
April 1, 2025 at 7:15 AM
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...
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...
Signatures of paracrystallinity in amorphous silicon from machine-learning-driven molecular dynamics - Nature Communications
Conflicting theories exist on the structure of amorphous silicon. Here the authors use machine-learning-driven molecular dynamics to show that amorphous Si can accommodate a degree of local paracrysta...
www.nature.com
March 11, 2025 at 10:59 AM
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...
Reposted by Volker Deringer
Exciting news for #chemsky - you can now follow all of your favourite @rsc.org journals on Bluesky! 🥳🧪⚗
go.bsky.app/QAaTTZ3
go.bsky.app/QAaTTZ3
February 27, 2025 at 12:27 PM
Exciting news for #chemsky - you can now follow all of your favourite @rsc.org journals on Bluesky! 🥳🧪⚗
go.bsky.app/QAaTTZ3
go.bsky.app/QAaTTZ3