Computational chemist, curious about the atomic-scale structure of materials & #MachineLearning for chemistry. Associate Professor @UniofOxford
Oxford, UK
Joined February 2016
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Can we “design” amorphous materials with useful properties? In a Perspective in @NatRevMater, we argue that #compchem and AI are bringing us closer towards this ambitious goal.
Thank you @YuanbinLiu2, Ata, @SodeAndy, & @thesiminegroup! 🙂
Read more here: rdcu.be/d3JD6
Superb work by John! Follow him at @jla_gardner to read about his open-source software & science for ML interatomic potentials #compchem @VLDGroupOx @OxfordChemistry
Volker Deringer retweeted
We had an awesome @cecamEvents workshop on Bridging modeling scales at Montpellier! Thanks to all speakers, including @sven_rogge @vl_deringer @tristanbereau @CelineM35 @MarbachSophie @EdoBoek @SouzaPauloCT and to Romain Dupuis and Jorge Dolado for being the best co-organizers
Had a wonderful time in Munich at the @GDCh_aktuell Conference on Inorganic Chemistry! Great discussions with colleagues & students. And a distinct honour to give one of the plenary lectures, alongside @DehnenStefanie @EvaHeviaGroup @Janek_Lab_JLU @CLuChem and others 🤩
ALT A photo of Volker in front of the Munich town hall
Volker Deringer retweeted
Profs @vl_deringer and @fjduarteg have both been busy hosting a Faraday Discussions meeting in Oxford!
"Data-Driven Chemistry": exploring #ML and #AI for chemical discovery.
You can read about it here: chem.ox.ac.uk/article/farada…
@OxfordChemistry @TrinityOxford @Faraday_D #FD_Data
A key idea behind #FD_Data was to build new connections between the molecular and materials #compchem communities – and so it’s jointly chaired by @fjduarteg & myself. Super excited to now see this idea become reality 😀 @Faraday_D
ALT A photo of Fernanda and Volker in front of the meeting venue
Volker Deringer retweeted
Just finished responding to my last batch of questions (I think) on LPMs for the Faraday Discussion on data driven chemical discovery that was held at Oxford. This was one of the best meetings that I have attended in a long time. The format is wonderful. The cost you pay is that you need to plan ahead and submit a paper, but the rewards in high-level discussion and interactions are worth it.
#FD_DATA, #Loving_cup.
Volker Deringer retweeted
Kudos to the committee @MolecularXtal @vl_deringer @foo_fighterin @fjduarteg for such a great workshop. Super impressed by the speakers line up, quality of the papers #FD_data and 'right amount' of enthusiasm in discussions. And still feeling inspired by @A_Aspuru_Guzik's talk!
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Volker Deringer retweeted
A busy week for the group, presenting some of our work and helping with the organisation of the @Faraday_D meeting in Oxford #FD_Data. We hope everyone enjoyed the scientific discussions as much as we did!
Volker Deringer retweeted
PhD student @Ahmedzaytoun145 presented his poster on predicting selectivity of C-H functionalization at the Faraday discussion on data-driven discovery in the chemical sciences at Oxford. Lots of interesting exchange of ideas (and one of the best conference dinners)! #FD_Data
Volker Deringer retweeted
Chris Taylor presented his work on applying crystal structure prediction at large scale (1000+ molecules) in yesterday's session on Discovering Trends in Big Data at #FD_Data in Oxford.
Lots of great discussion at this meeting.
(the paper is here: pubs.rsc.org/en/content/arti…)
ALT Chris Taylor presenting at front of lecture theatre, with slide entitled Predictive Crystallography at Scale
A key idea behind #FD_Data was to build new connections between the molecular and materials #compchem communities – and so it’s jointly chaired by @fjduarteg & myself. Super excited to now see this idea become reality 😀 @Faraday_D
ALT A photo of Fernanda and Volker in front of the meeting venue
Second day at #FD_Data – the morning session explores “Discovering structure–property correlations” (speaking here is @JelfsChem) #compchem #DigitalChemistry @Faraday_D
ALT A photo of the presenters from the first session on Wednesday, and the session chair, in front of a screen showing the event title
Inspiring opening lecture & advice for students in the field by @A_Aspuru_Guzik at #FD_Data. Thank you for joining us! #DigitalChemistry #compchem
ALT A photo of Alán Aspuru-Guzik in front of his title slide
Faraday Discussions meeting #FD_Data is underway! Excited to welcome delegates to Oxford – photo here with committee members @MolecularXtal & @foo_fighterin (cc @fjduarteg @RoySocChem @OxfordChemistry)
ALT A photo of Janine George, Nadine Schneider, and Volker Deringer at Trinity College, Oxford
Volker Deringer retweeted
The countdown has begun, and all places are sold out! We are excited to welcome everyone to Oxford for this @Faraday_D in data-driven discovery in chemistry (#FD_Data), featuring an excellent lineup of speakers and topics. Have a safe trip, and see you tomorrow!
Join us in Oxford this September for a Faraday Discussion to explore the role of data in the chemical sciences in our unique format – with Alán Aspuru-Guzik, Kim Jelfs, Heather Kulik and Aron Walsh.
Discover our @Faraday_D #FD_Data #DigitalChemistry: rsc.li/data-fd2024
ALT Data-driven discovery in the chemical sciences: Faraday Discussion. 10–12 September 2024, Oxford, UK, and online. Save the date.
Many congratulations to materials modelling & #compchem automation expert @MolecularXtal on being awarded an ERC Starting Grant! 🤩
Janine George @MolecularXtal erhält einen @ERC_Research Starting Grant von 1,5 Mio. Euro für ihr Projekt "Multibonds". Ziel: Ein neues Verständnis chemischer Mehrzentrenbindungen, um maßgeschneiderte Materialien zu entwickeln. Herzlichen Glückwunsch! 🎉bam.de/Content/DE/Pressemitt…
Volker Deringer retweeted
The latest on XPOT, our hyperparameter optimisation tool for ML potentials! New ACE functionality, and insight into validation for automated ML fitting w/ @yux_Zhou and @vl_deringer.
Learn more or have a try:
paper: arxiv.org/abs/2408.00656
xpot: github.com/dft-dutoit/xpot
ALT Text logo of XPOT (python package for hyperparameter optimisation of Machine Learning Potentials)
Hyperparameter optimisation for Atomic Cluster Expansion (ACE) ML potentials – the latest #compchem preprint from @VLDGroupOx! Daniel (@DFT_duToit) and Yuxing (@yux_Zhou) show the advantages of optimisation & importance of careful validation. Read more at arxiv.org/abs/2408.00656
Great to be at @tyc_london for the 7th Energy Materials workshop! Here with @VLDGroupOx members Bianca & Natascia 😀 #compchem
ALT A selfie of Volker, Bianca, and Natascia in the lecture theatre