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The M3S Conference (…emodellingmaterialssurfaces.github.io) is in full flow! Some pics from today’s hike around the Lake District ⛰️ feat. James Kermode’s and @a_logsdail’s group members

Importance of equivariant features in machine-learning interatomic potentials for reactive chemistry at metal surfaces. (arXiv:2305.10873v1 [physics.chem-ph]) #machinelearning #compchem cutt.ly/O62ZOyA

We are currently advertising three PhD studentships in my research group (CompSurfChem@Warwick at Warwick Chemistry ): PhD project 1: Computational design of topological defects in graphene, lnkd.in/eVQsehSY 1/3

For a gentle introduction to common tools and methods used in computational science, check out our latest preprint now up on the arXiv server. Thanks to students from the HetSys CDT, Warwick MathSys CDT and Diamond Science doctoral training programs. arxiv.org/abs/2310.13514

📢 Hi #compchem and #ML community. I have an open PhD position I seek to fill as soon as possible. The focus is on ML for organic photocatalysis (NNs and exp. design). If you know of sb who might be interested, please encourage them to get in touch. Thanks for passing this along.

Adaptive sampling with uncertainty quantification of dynamic reaction probabilities reveals the importance of equivariance and beyond-2-body interactions in ML interatomic potentials for gas surface dynamics of hydrogen on copper. CompSurfChem@Warwick Reinhard Maurer go.acs.org/7R2

We are excited to organise the Computational Molecular Science meeting in Warwick again, bringing the modelling community together. Come and join us to hear about fantastic science!

Great new work by Wojciech Stark Ilyes Batatia Reinhard Maurer Gábor Csányi et al CompSurfChem@Warwick Engineering Dept UNM Chemistry UNM Chemistry & Chemical Biology Warwick Chemistry Warwick Physics-'Benchmarking of #machinelearning interatomic potentials...#metal #surfaces'-iopscience.iop.org/article/10.108… #compchem #materials #AI

We have a 2-year postdoc position available in the group. Please share widely. The application deadline is September 24th. jobs.ac.uk/job/DJK803/res…

"Machine Learning and Data-Driven Methods in Computational Surface and Interface Science" (by Lukas Hörmann, Wojciech G. Stark, Reinhard J. Maurer): arxiv.org/abs/2503.19814