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The Status of the IUPAC InChI Chemical Structure Standard
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InChI, the IUPAC International Chemical Identifier.
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GenSMILES: An enhanced validity conscious representation for inverse design of molecules
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SELFIES and the future of molecular string representations
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ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images
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Unraveling compound taxonomies in untargeted metabolomics through artificial intelligence
Henrique dos Santos Silva
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Recent advances in computational modeling of MOFs: From molecular simulations to machine learning
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Combining Machine Learning with Physical Knowledge in Thermodynamic Modeling of Fluid Mixtures
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Transformer Performance for Chemical Reactions: Analysis of Different Predictive and Evaluation Scenarios
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IUPAC International Chemical Identifier (InChI)-related education and training materials through InChI Open Education Resource (OER)
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Yuel: Improving the Generalizability of Structure-Free Compound–Protein Interaction Predictions
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Biosynthesis and Biological Profiling of Collinolactone and Semisynthetic Derivatives and MetaboIDent, a Novel Tool for Automated Dereplication
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VisMole: a molecular representation based on voxel for molecular property prediction
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Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives
Imad Ahmad, Haroon Khan, Goncagül Serdaroğlu
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Data Centric Molecular Analysis and Evaluation of Hepatocellular Carcinoma Therapeutics Using Machine Intelligence-Based Tools
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Convolutional neural networks (CNNs): concepts and applications in pharmacogenomicsConvolutional neural networks (CNNs): concepts and applications in pharmacogenomics
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