文章名稱引用次數

• New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community144
• K-DEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks65
• Analyzing Learned Molecular Representations for Property Prediction48
• Deep Learning in Chemistry47
• GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features47
• GuacaMol: Benchmarking Models for de Novo Molecular Design46
• Reinforced Adversarial Neural Computer for de Novo Molecular Design39
• Comparative Assessment of Scoring Functions: The CASF-2016 Update38
• Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition35
• Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization28