Property Prediction
Machine Learning Methods for Small Data Challenges in Molecular Science https://pubs.acs.org/doi/full/10.1021/acs.chemrev.3c00189
Practical guidelines for the use of gradient boosting for molecular property prediction https://jcheminf.biomedcentral.com/articles/10.1186/s13321-023-00743-7
Application of message passing neural networks for molecular property prediction https://www.sciencedirect.com/science/article/pii/S0959440X23000908?via%3Dihub
Molecular Similarity
Molecular Similarity: Theory, Applications, and Perspectives https://chemrxiv.org/engage/chemrxiv/article-details/655f59b15bc9fcb5c9354a43
Molecular Representation
From intuition to AI: evolution of small molecule representations in drug discovery https://academic.oup.com/bib/article/25/1/bbad422/7455245
Docking and Scoring
The Impact of Supervised Learning Methods in Ultralarge High-Throughput Docking https://pubs.acs.org/doi/10.1021/acs.jcim.2c01471
Deep Learning Strategies for Enhanced Molecular Docking and Virtual Screening https://chemrxiv.org/engage/chemrxiv/article-details/654a339b48dad2312043870c
A practical guide to machine-learning scoring for structure-based virtual screening https://www.nature.com/articles/s41596-023-00885-w
Keeping pace with the explosive growth of chemical libraries with structure-based virtual screening https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1678
Explainable AI
A Perspective on Explanations of Molecular Prediction Models https://pubs.acs.org/doi/10.1021/acs.jctc.2c01235
Explainable AI for Bioinformatics: Methods, Tools and Applications https://academic.oup.com/bib/article-abstract/24/5/bbad236/7227172?redirectedFrom=fulltext
From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery https://pubs.acs.org/doi/10.1021/acs.jcim.3c01642
Generative Models
Integrating structure-based approaches in generative molecular design https://www.sciencedirect.com/science/article/pii/S0959440X23000337
Deep generative models for 3D molecular structure https://www.sciencedirect.com/science/article/pii/S0959440X23000404
Generative Models as an Emerging Paradigm in the Chemical Sciences https://pubs.acs.org/doi/full/10.1021/jacs.2c13467
Open Source
Open-Source Machine Learning in Computational Chemistry https://pubs.acs.org/doi/10.1021/acs.jcim.3c00643
Multiple Instance Learning
Chemical complexity challenge: Is multi-instance machine learning a solution https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1698
Multi-objective Optimization
Computer-aided multi-objective optimization in small molecule discovery https://www.cell.com/patterns/fulltext/S2666-3899(23)00001-6
Computational Approaches to Targeted Protein Degradation
Targeted Protein Degradation: Advances, Challenges, and Prospects for Computational Methods https://pubs.acs.org/doi/10.1021/acs.jcim.3c00603
Data Related Reviews
Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data https://pubs.acs.org/doi/10.1021/acs.jcim.3c00607