{"doi":"10.1039/d5sc01098e","title":"Molecular Machine Learning Approach to Enantioselective C–H Bond Activation Reactions: From Generative AI to Experimental Validation","abstract":"of test set reactions, is highly reliable. Another language model, fine-tuned on the 77 known chiral ligands as used in the above reactions, is employed for generating novel ligands of high validity and novelty. A proof of concept wet-lab experimental validation reveals that most of the ML-generated reactions are in excellent agreement with the EnP predictions. Results also caution the prospects of ML-driven reaction development for ligand design and emphasize the importance of domain experts in key decisions.","journal":"Chemical Science","year":2025,"id":523599,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":4,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9461,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2025-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1396029,"name":"Taiwei Chang","orcid":"0000-0001-6425-1296","position":1,"is_corresponding":false},{"id":321507,"name":"Jin‐Quan Yu","orcid":"0000-0003-3560-5774","position":2,"is_corresponding":false},{"id":1396030,"name":"Raghavan B. Sunoj","orcid":"0000-0002-6484-2878","position":3,"is_corresponding":false},{"id":1396028,"name":"Ajnabiul Hoque","orcid":"0000-0001-9807-3061","position":0,"is_corresponding":true}],"reference_count":59,"raw_metadata":null,"created_at":"2026-07-19T02:50:03.004175Z","pmid":"40556724","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}