{"doi":"10.1021/acs.jctc.4c01725","title":"Targeted TPS Shooting Using Computer Vision to Generate Ensemble of Trajectories","abstract":"This study presents a transition path sampling (TPS) procedure to create an ensemble of trajectories describing a chemical transformation from a reactant to a product state, augmented with a computer vision technique. A 3D convolutional neural network (CNN) sorts the slices of the TPS trajectories into reactant or product state categories, which aids in automatically accepting or rejecting a newly generated trajectory. Furthermore, information about the geometrical configuration of each slice enables one to calculate the percentage of reactant and product states within a specific shooting range. These statistics are used to determine the most appropriate shooting range and, if needed, to improve a shooting acceptance rate. To test the automated 3D CNN TPS technique, we applied it to collect an ensemble of the transition paths for the rate-limiting step of the Morita-Bayliss-Hillman (MBH) reaction.","journal":"Journal of Chemical Theory and Computation","year":2025,"id":563115,"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":0,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9641,"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":476804,"name":"Steven D. Schwartz","orcid":"0000-0002-0308-1059","position":1,"is_corresponding":false},{"id":1065699,"name":"Kseniia Korchagina","orcid":"0000-0002-2580-8992","position":0,"is_corresponding":true}],"reference_count":27,"raw_metadata":null,"created_at":"2026-07-19T02:56:13.374766Z","pmid":"40098324","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":[]}