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Graph neural networks for conditional de novo drug design
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Estimated Research and Development Investment Needed to Bring a New Medicine to Market, 2009-2018
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Generative Recurrent Networks for De Novo Drug Design
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Application of Generative Autoencoder in De Novo Molecular Design
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Generative models for molecular discovery: Recent advances and challenges
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GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders
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Spatial Graph Convolutional Networks
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Target-Aware Molecular Graph Generation
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Identity Mappings in Deep Residual Networks
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Modeling Relational Data with Graph Convolutional Networks
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Estimation of the size of drug-like chemical space based on GDB-17 data
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Molecular graph convolutions: moving beyond fingerprints
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Hierarchical neural networks
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Wavelets on graphs via spectral graph theory
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Graph neural networks: A review of methods and applications
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A compact review of molecular property prediction with graph neural networks
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Artificial intelligence in drug discovery and development
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De novo molecular design and generative models
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Molecular generative Graph Neural Networks for Drug Discovery
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Towards learning trustworthily, automatically, and with guarantees on graphs: An overview
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Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation
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Comparative Study of Deep Generative Models on Chemical Space Coverage
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De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models
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Deep Generative Models for 3D Linker Design
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Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
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Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction
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A Novel Scalarized Scaffold Hopping Algorithm with Graph-Based Variational Autoencoder for Discovery of JAK1 Inhibitors
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Transformer-Based Generative Model Accelerating the Development of Novel BRAF Inhibitors
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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
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On Canonical Numbering of Atoms in a Molecule and Graph Isomorphism
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Efficient Global Optimization of Expensive Black-Box Functions
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Collective dynamics of ‘small-world’ networks
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Quantifying the chemical beauty of drugs
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Masked graph modeling for molecule generation
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Autonomous molecule generation using reinforcement learning and docking to develop potential novel inhibitors
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Physics-informed machine learning
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Drug discovery with explainable artificial intelligence
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Chapter 11. Junction Tree Variational Autoencoder for Molecular Graph Generation
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A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space
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Scaffold-based molecular design with a graph generative model
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De novo molecular drug design benchmarking
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Root-aligned SMILES: a tight representation for chemical reaction prediction
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Generating reaction trees with cascaded variational autoencoders
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Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation
inferredcites →https://doi.org/10.1088/2632-2153/abcf91openalex-snapshot
Graph networks for molecular design
inferredcites →https://doi.org/10.1088/2632-2153/abf5b7openalex-snapshot
MPGVAE: improved generation of small organic molecules using message passing neural nets
inferredcites →https://doi.org/10.1090/s0002-9904-1943-07818-4openalex-snapshot
Variational methods for the solution of problems of equilibrium and vibrations
inferredcites →https://doi.org/10.1093/bib/bbab159openalex-snapshot
Utilizing graph machine learning within drug discovery and development
inferredcites →https://doi.org/10.1093/bioinformatics/btac550openalex-snapshot
MultiGran-SMILES: multi-granularity SMILES learning for molecular property prediction
inferredcites →https://doi.org/10.1103/revmodphys.74.47openalex-snapshot
Statistical mechanics of complex networks
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A general framework for adaptive processing of data structures
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Dynamic Edge-Conditioned Filters in Convolutional Neural Networks on Graphs
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Unpaired Image-to-Image Translation Using Cycle-Consistent Adversarial Networks
inferredcites →https://doi.org/10.1109/ssci47803.2020.9308554openalex-snapshot
Conditional Constrained Graph Variational Autoencoders for Molecule Design
inferredcites →https://doi.org/10.1109/tkde.2020.2981333openalex-snapshot
Deep Learning on Graphs: A Survey
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The Graph Neural Network Model
inferredcites →https://doi.org/10.1109/tnnls.2020.2978386openalex-snapshot
A Comprehensive Survey on Graph Neural Networks
inferredcites →https://doi.org/10.1109/tnnls.2021.3118450openalex-snapshot
RAN-GNNs: Breaking the Capacity Limits of Graph Neural Networks
inferredcites →https://doi.org/10.1109/tpami.2020.2992934openalex-snapshot
Normalizing Flows: An Introduction and Review of Current Methods
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Explainability in Graph Neural Networks: A Taxonomic Survey
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Principles of early drug discovery
inferredcites →https://doi.org/10.1124/jpet.107.130294openalex-snapshot
Progress in Brain Penetration Evaluation in Drug Discovery and Development
inferredcites →https://doi.org/10.1145/3394486.3403104openalex-snapshot
MoFlow: An Invertible Flow Model for Generating Molecular Graphs
inferredcites →https://doi.org/10.1186/1758-2946-1-8openalex-snapshot
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
inferredcites →https://doi.org/10.1186/s13321-017-0235-xopenalex-snapshot
Molecular de-novo design through deep reinforcement learning
inferredcites →https://doi.org/10.1186/s13321-018-0287-6openalex-snapshot
Multi-objective de novo drug design with conditional graph generative model
inferredcites →https://doi.org/10.1186/s13321-019-0393-0openalex-snapshot
Randomized SMILES strings improve the quality of molecular generative models
inferredcites →https://doi.org/10.1186/s13321-019-0396-xopenalex-snapshot
Efficient learning of non-autoregressive graph variational autoencoders for molecular graph generation
inferredcites →https://doi.org/10.1186/s13321-019-0404-1openalex-snapshot
Mol-CycleGAN: a generative model for molecular optimization
inferredcites →https://doi.org/10.1186/s13321-020-00429-4openalex-snapshot
AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization
inferredcites →https://doi.org/10.1186/s13321-020-00454-3openalex-snapshot
DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach
inferredcites →https://doi.org/10.1186/s13321-020-00479-8openalex-snapshot
Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
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Deep scaffold hopping with multimodal transformer neural networks
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Transformers for Molecular Graph Generation
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SeqGAN: Sequence Generative Adversarial Nets with Policy Gradient
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NeVAE: A Deep Generative Model for Molecular Graphs
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MolGrow: A Graph Normalizing Flow for Hierarchical Molecular Generation
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The New Pre-Preclinical Paradigm: Compound Optimization in Early and Late Phase Drug Discovery
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ADME Optimization and Toxicity Assessment in Early- and Late-Phase Drug Discovery
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Editorial: Molecular Dynamics and Machine Learning in Drug Discovery
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Pocket2Drug: An Encoder-Decoder Deep Neural Network for the Target-Based Drug Design
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Improving Chemical Autoencoder Latent Space and Molecular De Novo Generation Diversity with Heteroencoders
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Towards Improvements for Penetrating the Blood–Brain Barrier—Recent Progress from a Material and Pharmaceutical Perspective
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Deep Learning in Virtual Screening: Recent Applications and Developments
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Generative Adversarial Networks
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In silico generation of novel, drug-like chemical matter using the LSTM neural network
inferredcites →https://doi.org/10.48550/arxiv.1802.08786openalex-snapshot
Syntax-Directed Variational Autoencoder for Structured Data
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DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation
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Decoding Molecular Graph Embeddings with Reinforcement Learning
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GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
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MolecularRNN: Generating realistic molecular graphs with optimized properties
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A Two-Step Graph Convolutional Decoder for Molecule Generation
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Molecule Attention Transformer
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Advances in Neural Information Processing Systems 19
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Drug Solubility: Importance and Enhancement Techniques
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Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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