{"total":21,"rows":[{"id":"2107.12375","title":"Geometric Deep Learning on Molecular Representations","created":"2021-07-26","cited_by_count":113,"area":null},{"id":"2102.07916","title":"Few-Shot Graph Learning for Molecular Property Prediction","created":"2021-02-16","cited_by_count":81,"area":null},{"id":"2205.08332","title":"Scalable algorithms for physics-informed neural and graph networks","created":"2022-05-16","cited_by_count":21,"area":null},{"id":"2206.07015","title":"SS-GNN: A Simple-Structured Graph Neural Network for Affinity Prediction","created":"2022-05-25","cited_by_count":7,"area":null},{"id":"2109.04202","title":"IMG2SMI: Translating Molecular Structure Images to Simplified Molecular-input Line-entry System","created":"2021-09-03","cited_by_count":6,"area":null},{"id":"2307.03811","title":"Formulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance","created":"2023-07-07","cited_by_count":6,"area":null},{"id":"2308.12354","title":"Machine Learning Small Molecule Properties in Drug Discovery","created":"2023-08-02","cited_by_count":5,"area":null},{"id":"2202.10873","title":"Ligandformer: A Graph Neural Network for Predicting Compound Property with Robust Interpretation","created":"2022-02-21","cited_by_count":3,"area":null},{"id":"2403.17954","title":"Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints","created":"2024-03-10","cited_by_count":3,"area":null},{"id":"2107.06048","title":"A Graph Data Augmentation Strategy with Entropy Preservation","created":"2021-07-13","cited_by_count":1,"area":null},{"id":"2108.04682","title":"ChemiRise: a data-driven retrosynthesis engine","created":"2021-08-09","cited_by_count":1,"area":null},{"id":"2111.09502","title":"Docking-based Virtual Screening with Multi-Task Learning","created":"2021-11-18","cited_by_count":1,"area":null},{"id":"2103.04162","title":"Molecular modeling with machine-learned universal potential functions","created":"2021-03-06","cited_by_count":0,"area":null},{"id":"2302.00981","title":"Predicting Molecule-Target Interaction by Learning Biomedical Network and Molecule Representations","created":"2023-02-02","cited_by_count":0,"area":null},{"id":"2303.16209","title":"AmorProt: Amino Acid Molecular Fingerprints Repurposing based Protein Fingerprint","created":"2023-03-27","cited_by_count":0,"area":null},{"id":"2306.13957","title":"DiffDTM: A conditional structure-free framework for bioactive molecules generation targeted for dual proteins","created":"2023-06-24","cited_by_count":0,"area":null},{"id":"2307.05392","title":"Simplicial Message Passing for Chemical Property Prediction","created":"2023-06-09","cited_by_count":0,"area":null},{"id":"2410.09280","title":"Predicting Drug Effects from High-Dimensional, Asymmetric Drug Datasets by Using Graph Neural Networks: A Comprehensive Analysis of Multitarget Drug Effect Prediction","created":"2024-10-11","cited_by_count":0,"area":null},{"id":"2508.19709","title":"Metric spaces of walks and Lipschitz duality on graphs","created":"2025-08-27","cited_by_count":0,"area":null},{"id":"2509.10871","title":"Optimal message passing for molecular prediction is simple, attentive and spatial","created":"2025-09-13","cited_by_count":0,"area":null},{"id":"2608.30636","title":"MolLedger: An Additive Graph Neural Network with Chemically Grounded ADME Attributions","created":"2026-08-31","cited_by_count":0,"area":null}],"next_cursor":null}