Next up Jan Jensen (janhjensen.bsky.social)! #RDKitUGM2019

Very cool paper by Lars Bratholm and David Glowacki and many many more authors! "A community-powered search of machine learning strategy space to find NMR property prediction models" arxiv.org/abs/2008.05994 #CompChem #MachineLearning

Accepted in @PeerJChemistry: High Throughput Virtual Screening of 230 Billion Molecular Solar Heat Battery Candidates doi.org/10.26434/chemr… w/ Mads Koerstz 🚀 Anders Christensen Mogens Brøndsted Great job Pedro J. Silva (editor), Kjell Jorner & Adrian Jinich (reviewers) 👏 #compchem

New preprint: Fast and Automated Identification of Reactions with Low Barriers: The Decomposition of 3-Hydroperoxypropanal with Maria Harris Rasmussen and Mads Koerstz #compchem doi.org/10.26434/chemr…

New preprint from my group: Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm #compchem with Nicolai Ree and Mads Koerstz doi.org/10.33774/chemr…

Come work with me (or Gemma C. Solomon). 2 PhD positions in #CompChem at the University of Copenhagen jobportal.ku.dk/phd/?show=1547… RTs welcome

Now accepted in SciPost Chemistry @[email protected]: Fast and Automated Identification of Reactions with Low Barriers With Mads Koerstz & Maria Harris Rasmussen scipost.org/submissions/sc… Thanks to @c_lavigne for a thorough review #compchem

Now out in SciPost Chemistry @[email protected]: Fast and automated identification of reactions with low barriers doi.org/10.21468/SciPo… with Maria Harris Rasmussen & Mads Koerstz #compchem

Jimmy Kromann: Building Quantum Chemistry Pipelines with RDKit youtu.be/dCtp4mVeYNo #compchem

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

An LPGA Tour champion at last. 👏 Nanna Koerstz Madsen wins the Honda LPGA Thailand! 🏆

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…

Just how much have language models grown in the last 4 years? Let's have a look. In 2018, the puny BERT “large” model premiered with a measly 354M parameters. It can be trained on a single 8xA100 node in 5 days. That costs $2K on AWS - almost free by LLM standards! 🧵