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Great to be at Thomas Young Centre for the 7th Energy Materials workshop! Here with Deringer Group Oxford members Bianca & Natascia 😀 #compchem

Hyperparameter optimisation for Atomic Cluster Expansion (ACE) ML potentials – the latest #compchem preprint from Deringer Group Oxford! Daniel (Daniel Thomas du Toit) and Yuxing (Yuxing Zhou) show the advantages of optimisation & importance of careful validation. Read more at arxiv.org/abs/2408.00656

The latest on XPOT, our hyperparameter optimisation tool for ML potentials! New ACE functionality, and insight into validation for automated ML fitting w/ Yuxing Zhou and Volker Deringer. Learn more or have a try: paper: arxiv.org/abs/2408.00656 xpot: github.com/dft-dutoit/xpot

Many congratulations to materials modelling & #compchem automation expert Janine George on being awarded an ERC Starting Grant! 🤩

The countdown has begun, and all places are sold out! We are excited to welcome everyone to Oxford for this Faraday Discussions in data-driven discovery in chemistry (#FD_Data), featuring an excellent lineup of speakers and topics. Have a safe trip, and see you tomorrow!

Faraday Discussions meeting #FD_Data is underway! Excited to welcome delegates to Oxford – photo here with committee members Janine George & Nadine Schneider (cc Fernanda Duarte Royal Society of Chemistry Oxford Chemistry)

Inspiring opening lecture & advice for students in the field by Alan Aspuru-Guzik at #FD_Data. Thank you for joining us! #DigitalChemistry #compchem

Second day at #FD_Data – the morning session explores “Discovering structure–property correlations” (speaking here is Kim Jelfs) #compchem #DigitalChemistry Faraday Discussions

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 Fernanda Duarte & myself. Super excited to now see this idea become reality 😀 Faraday Discussions

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

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/art…)

PhD student Ahmed M Zaitoun 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

A busy week for the group, presenting some of our work and helping with the organisation of the Faraday Discussions meeting in Oxford #FD_Data. We hope everyone enjoyed the scientific discussions as much as we did!

Kudos to the committee Janine George Volker Deringer Nadine Schneider Fernanda Duarte 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 Alan Aspuru-Guzik's talk!

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

Profs Volker Deringer and Fernanda Duarte 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… Oxford Chemistry Trinity College Faraday Discussions #FD_Data

Had a wonderful time in Munich at the GDCh Conference on Inorganic Chemistry! Great discussions with colleagues & students. And a distinct honour to give one of the plenary lectures, alongside Stefanie Dehnen Prof Hevia 🇺🇦 Juergen Janek Connie Lu and others 🤩

We had an awesome CECAM workshop on Bridging modeling scales at Montpellier! Thanks to all speakers, including Sven Rogge Volker Deringer Tristan Bereau Celine Merlet Sophie Marbach eboek PauloCTSouza and to Romain Dupuis and Jorge Dolado for being the best co-organizers

Superb work by John! Follow him at John Gardner to read about his open-source software & science for ML interatomic potentials #compchem Deringer Group Oxford Oxford Chemistry

Can we “design” amorphous materials with useful properties? In a Perspective in NatRevMaterials, we argue that #compchem and AI are bringing us closer towards this ambitious goal. Thank you Yuanbin Liu, Ata, Andy Sode Anker, & Lena Simine! 🙂 Read more here: rdcu.be/d3JD6