{"id":"W4403518395","doi":"10.26434/chemrxiv-2024-7vq41","title":"Incorporation of ligand charge and metal oxidation state considerations into the computational solvent removal and activation of experimental crystal structures preceding molecular simulation","year":2024,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Electrochemical Analysis and Applications","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Solvent; Ligand (biochemistry); Metal; Oxidation state; Charge (physics); Crystal (programming language); State (computer science); Chemistry; Chemical physics; Materials science; Computational chemistry; Computer science; Organic chemistry; Physics; Algorithm","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008635605,0.0007753681,0.0007018119,0.0004517926,0.0006387271,0.0008989234,0.001538317,0.0007233563,0.003441522],"category_scores_gemma":[0.002393967,0.0003307589,0.000454046,0.0005293831,0.00037609,0.0007852756,0.0006722356,0.001433461,0.0005781325],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006553805,"about_ca_system_score_gemma":0.001968983,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004081387,"about_ca_topic_score_gemma":0.007511878,"domain_scores_codex":[0.9997812,0.00006373853,0.00001263477,0.00002873748,0.00007763665,0.00003617336],"domain_scores_gemma":[0.9993255,0.0003593252,0.00004993528,0.0001421722,0.00009458391,0.00002849438],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004159244,0.0003233326,0.004723454,0.0006945981,0.0001422702,0.0003604363,0.0002515922,0.8185207,0.0525255,0.04689318,0.007616801,0.06753226],"study_design_scores_gemma":[0.00007860735,0.00009373168,0.0005750793,0.00003068993,0.00002369657,0.0000506392,0.00007176145,0.9555807,0.02677019,0.006975422,0.009723761,0.00002577287],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.48714,0.0007262598,0.4728432,0.0008459445,0.0002210006,0.0004164863,0.004934899,0.005861746,0.02701038],"genre_scores_gemma":[0.6076248,0.0007115155,0.3809819,0.0003282821,0.00004426132,0.001006836,0.004514227,0.001682343,0.00310575],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.004081387,"threshold_uncertainty_score":0.01151299,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01540098246664771,"score_gpt":0.2783149271845629,"score_spread":0.2629139447179152,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}