We’re excited to welcome a new member to the Matter Lab: El AgenteQ Specialty: Quantum Chemistry Operating mode: 24/7. No coffee. No ego. Just results and electrons. Contributions: arxiv.org/abs/2505.02484 [1/6]

PTB (xtb-docs.readthedocs.io/en/latest/pt...) is finally available on all platforms in xtb>=6.7.0 (github.com/grimme-lab/xtb), including conda-forge – give it a try for electron densities at DFT-level with tight-binding speed and very accurate vibrational spectroscopy intensities! ⚡️ #compchem

Honoured to be in the 50 scientists that inspire from Cell Press this year! www.cell.com/news-do/50-i...

1/3 🧵Quantum conundrum: we want expressive circuits, but current hardware only allows short coherence times, and so more parameters = more problems. Check out our #NeurIPS2024 paper “Quantum Deep Equilibrium Models”.

I will be at #NeurIPS next week, presenting work on Bayesian Optimization over curried functions at the AI4Mat workshop. We use it to identify general reaction conditions (see below) If you are around and interested in talking #BayesOpt or #AI4Science, let’s meet

Open postdoc position available in my group in AI-assisted molecular simulations: https://www.rug.nl/about-ug/work-with-us/job-opportunities/?details=00347-02S000B1LP&cat=wp #aichem