文章名稱引用次數(shù)

• Analyzing Learned Molecular Representations for Property Prediction48
• GuacaMol: Benchmarking Models for de Novo Molecular Design46
• Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition35
• Using AMBER18 for Relative Free Energy Calculations26
• Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets23
• Conditional Molecular Design with Deep Generative Models21
• Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning19
• De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping18
• Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment16
• Protein Family-Specific Models Using Deep Neural Networks and Transfer Learning Improve Virtual Screening and Highlight the Need for More Data15