ArticleACS central science2023
Accelerated Chemical Reaction Optimization Using Multi-Task Learning.
Article in ACS central science, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
- Bayesian Optimization of a Suzuki Coupling for the Industrial Synthesis of a Sartan Drug Intermediate.ACS omega · 2026Article
- Evaluation of Machine Learning Models for Condition Optimization in Diverse Amide Coupling Reactions.ACS omega · 2026Article
- Breaking the Boundaries of Bayesian Optimization Utilizing Continuous Chemistry Digital Twins.Organic process research & development · 2026Article
- Staged Diversity-Constrained Machine Learning for High-Dimensional Reaction Condition Optimization.Angewandte Chemie (International ed. in English) · 2026Article
- A Guide to Bayesian Optimization in Bioprocess Engineering.Biotechnology and bioengineering · 2026Review
- Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence.Journal of the American Chemical Society · 2026Review
- A Versatile Flow Reactor Platform for Machine Learning Guided RAFT Synthesis, Amidation of Poly(Pentafluorophenyl Acrylate).Macromolecular rapid communications · 2025Article
- Reac-Discovery: an artificial intelligence-driven platform for continuous-flow catalytic reactor discovery and optimization.Nature communications · 2025Article
- Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry.Chemical Society reviews · 2025Review
- Towards global reaction feasibility and robustness prediction with high throughput data and bayesian deep learning.Nature communications · 2025Article
- A meta-learning approach for selectivity prediction in asymmetric catalysis.Nature communications · 2025Article
- Self-driving laboratory platform for many-objective self-optimisation of polymer nanoparticle synthesis with cloud-integrated machine learning and orthogonal online analytics.Polymer chemistry · 2025Article
- Transfer learning Bayesian optimization for competitor DNA molecule design for use in diagnostic assays.Biotechnology and bioengineering · 2025Article
- Emerging trends in the optimization of organic synthesis through high-throughput tools and machine learning.Beilstein journal of organic chemistry · 2025Review
- Transfer Learning Bayesian Optimization to Design Competitor DNA Molecules for Use in Diagnostic Assays.ArXiv · 2024Article
- Self-Driving Laboratories for Chemistry and Materials Science.Chemical reviews · 2024Review
- Deep Kernel learning for reaction outcome prediction and optimization.Communications chemistry · 2024Article
- Utopia Point Bayesian Optimization Finds Condition-Dependent Selectivity forJournal of the American Chemical Society · 2024Article
- Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes.Chemical science · 2024Article
- ORDerly: Data Sets and Benchmarks for Chemical Reaction Data.Journal of chemical information and modeling · 2024Article
Corrections and comments
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Functionalization of C-H bonds is a key challenge in medicinal chemistry, particularly for fragment-based drug discovery (FBDD) where such transformations require execution in the presence of polar functionality necessary for protein binding. Recent work has shown the effectiveness of Bayesian optimization (BO) for the self-optimization of chemical reactions; however, in all previous cases these algorithmic procedures have started with no prior information about the reaction of interest. In this work, we explore the use of multitask Bayesian optimization (MTBO) in several
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Registered trials
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