One of my favourite parts of scientific life is the exchange of ideas and collaboration. Thus, I was very happy to join the organising committee of #FD_Data, which brings together molecular and materials chemists in digital chemistry. 🤩 It has been an amazing experience so far.

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 Zaytoun 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!

My very last pictures from Oxford. I enjoyed #FD_Data very much! I was so very happy about the high quality of the papers! Thank you all!

It never ceases to amaze me how tech entrepreneurs are automatically considered scientifically savvy. It simply doesn't work that way. They typically find out about science the way many others do: through pop sci books and media.

Doing a PhD and a Post doc teaches you many things, but it doesn't prepare you for biggest challenge professors meet - signing documents with acrobat reader

My opinion on bugs: They will happen: - if you change nothing on your own code (dependencies) - if you change your code 😉

Gábor Csányi gives a great overview of the state of the art in atomistic ML modeling at the 3rd GAP/(M)ACE Devs & Users meeting in Berlin today.

Herzlichen Glückwunsch! Unsere ausgezeichnete Jungwissenschaftlerin und Gruppenleiterin bei der BAM_DE, Janine George (Janine George), hat vom European Research Council (ERC) einen Starting Grant in Höhe von rund 1,5 Millionen Euro erhalten. Mehr Info: siemens-ring.de/erc-grant-jani…

David Waroquier from Matgenix discussing the challenges of babysitting simulations and the need for automation to handle high-throughput molecular simulations efficiently. #Automation #MolecularSimulations

New TDEP Release incl: - fix for compilation errors with newer Intel compilers - off-diagonal contributions to heat transport - new tool to write dynamical matrices to file - more fixes and more features, details: github.com/tdep-developer…

42 years to the smiley face :) was ‘invented’ at Carnegie Mellon University - cmu.is/Smiley

I had half a sick day yesterday. Then, I looked into my mails. 🥲