New preprint from my group: Fast and automated identification of reactions with low barriers using meta-MD simulations doi.org/10.26434/chemr… with Maria Harris Rasmussen #compchem

New preprint with AstraZeneca : Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions doi.org/10.26434/chemr… with Mads Koerstz, Samuel Genheden, Ola Engkvist, Esben Bjerrum bsky:[email protected] #compchem

New preprint: Substituent Control of σ-interference Effects in the Transmission of Saturated Molecules doi.org/10.26434/chemr… With Marc Hamilton Garner Mads Koerstz and Gemma C. Solomon #compchem

Now accepted in Digital Discovery #compchem

New preprint: Do machines dream of atoms? A quantitative molecular benchmark for explainable AI heatmaps with Maria Harris Rasmussen doi.org/10.26434/chemr… #compchem Try it out here: colab.research.google.com/drive/1dVsmJlG…

New preprint from my group: Computational evolution of new catalysts for the Morita–Baylis–Hillman reaction doi.org/10.26434/chemr… #compchem

Dagens største nyhed! videnskab.dk/naturvidenskab…

Awarded the The Nobel Prize yesterday - teaching MSc students in organic chemistry at 8:15 am today. #NobelPrize2022 #chemistry #ClickChemistry University of Copenhagen Research Københavns Uni Department of Chemistry, University of Copenhagen

Now with experimental validation: it works! doi.org/10.26434/chemr… #compchem Thanks to Jonathan and Mogens Brøndsted for a great collaboration.

Accepted for publication: De novo design of a molecular catalyst using a generative model. It works! #compchem doi.org/10.1002/anie.2…

New preprint: Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation doi.org/10.26434/chemr… With Magnus Strandgaard, Julius Seumer, Bardi Benediktsson, Arghya Bhowmik Tejs Vegge #compchem

Now out in SciPost Chemistry @[email protected]: Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps doi.org/10.21468/SciPo… #compchem With Maria Harris Rasmussen & Diana Christensen

New preprint: De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates doi.org/10.26434/chemr… #compchem With Maria Harris Rasmussen and Julius Seumer

Here's a chance to work with a great bunch of researchers! (...and me 🙂) #compchem

New preprint: Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets #compchem doi.org/10.26434/chemr… With Maria Harris Rasmussen Chenru Duan the Kulik Group TLDR: there *is* a superior metric for benchmarking UQ of ML models