eChem: A Notebook Exploration of Quantum Chemistry compchemhighlights.org/2023/03/echem-… #compchem

Virtual Ligand Strategy in Transition Metal Catalysis Toward Highly Efficient Elucidation of Reaction Mechanisms and Computational Catalyst Design compchemhighlights.org/2023/04/virtua… #compchem

Seeing is Believing: Brain-Inspired Modular Training for Mechanistic Interpretability compchemhighlights.org/2023/05/seeing… #compchem

Evolutionary Multiobjective Optimization of Multiligand Metal Complexes in Diverse and Vast Chemical Spaces compchemhighlights.org/2023/06/evolut… #compchem

Real-World Molecular Out-Of-Distribution: Specification and Investigation compchemhighlights.org/2023/07/real-w… #compchem

Accelerated dinuclear palladium catalyst identification through unsupervised machine learning compchemhighlights.org/2023/08/accele… #compchem

Ranking Pareto optimal solutions based on projection free energy compchemhighlights.org/2023/09/rankin… #compchem

Few-Shot Learning for Low-Data Drug Discovery compchemhighlights.org/2023/10/few-sh… #compchem

Growing strings in a chemical reaction space for searching retrosynthesis pathways compchemhighlights.org/2023/11/growin… #compchem

Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model compchemhighlights.org/2023/12/accura… #compchem

TS-Tools: Rapid and Automated Localization of Transition States Based on a Textual Reaction SMILES Input compchemhighlights.org/2024/01/ts-too… #compchem

AiZynth Impact on Medicinal Chemistry Practice at AstraZeneca compchemhighlights.org/2024/02/aizynt… #compchem

An evolutionary algorithm for interpretable molecular representations compchemhighlights.org/2024/03/an-evo… #compchem

Invalid SMILES are beneficial rather than detrimental to chemical language models compchemhighlights.org/2024/04/invali… #compchem

FragGT: Fragment-based evolutionary molecule generation with gene types compchemhighlights.org/2024/05/fraggt… #compchem

Using GNN property predictors as molecule generators compchemhighlights.org/2024/06/using-… #compchem

Reproducing Reaction Mechanisms with Machine Learning Models Trained on a Large-Scale Mechanistic Dataset compchemhighlights.org/2024/07/reprod… #compchem

Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein Scale compchemhighlights.org/2024/08/variat… #compchem

Toy Models of Superposition compchemhighlights.org/2024/09/toy-mo…

Lifelong Machine Learning Potentials compchemhighlights.org/2024/10/lifelo… #compchem