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Molecular Informatics|October 15, 2024
Chemoinformatics for corrosion science: Data-driven modeling of corrosion inhibition by organic moleculesIgor Baskin, Yair Ein-EliMolecular Informatics|October 18, 2024
GCLmf: A Novel Molecular Graph Contrastive Learning Framework Based on Hard Negatives and Application in Toxicity PredictionXinxin Yu, Yuanting Chen, Long Chen, et al.Molecular Informatics|February 18, 2025
An Attempt to Classify Elementary Reactions on the Basis of TS MotifsKenji Hori, Yujiro Matsuo, Toru Yamaguchi, et al.Molecular Informatics|February 11, 2025
Prediction of the Appropriate Temperature and Pressure for Polymer Dissolution Using Machine Learning ModelsDorsa Dadashi, Marjan Kaedi, Parsa Dadashi, et al.Molecular Informatics|February 11, 2025
MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure-Multiple Activity Relationships in the Chemical UniverseJ Israel Espinoza-Castañeda, José L Medina-FrancoMolecular Informatics|August 6, 2024
Active learning approaches in molecule pKi predictionI M Kashafutdinova, A Poyezzhayeva, T Gimadiev, et al.Molecular Informatics|January 9, 2023
A comparison between 2D and 3D descriptors in QSAR modeling based on bio-active conformationsMalkeet Singh Bahia, Omer Kaspi, Meir Touitou, et al.Molecular Informatics|January 9, 2023
A machine learning q-RASPR approach for efficient predictions of the specific surface area of perovskitesArkaprava Banerjee, Agnieszka Gajewicz-Skretna, Kunal RoyMolecular Informatics|November 29, 2019
Prediction of the Health Effects of Food Peptides and Elucidation of the Mode-of-action Using Multi-task Graph Convolutional Neural NetworkItsuki Fukunaga, Ryusuke Sawada, Tomokazu Shibata, et al.Molecular Informatics|November 5, 2019
Inverse-QSPR for de novo Design: A ReviewPhilippe Gantzer, Benoit Creton, Carlos Nieto-DraghiPageof 101