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Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding
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Immune subtype identification and multi-layer perceptron classifier construction for breast cancer
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From machine learning to multimodal models: The AI revolution in enzyme engineering
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MSIDiff:Multi-stage interaction-aware diffusion model for protein-specific 3D molecule generation
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RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design
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Fast and Flexible 3D Molecular Design Framework for Novel Organic Optoelectronic Materials
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Durian: A Comprehensive Benchmark for Structure-Based 3D Molecular Generation
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A structure-based framework for selective inhibitor design and optimization
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Diffusion Generative Models for Designing Efficient Singlet Fission Dimers
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Structure-Based Generation of 3D Small-Molecule Drugs: Are We There Yet?
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Generation of 3D molecules in pockets via a language model
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Generative Models Should at Least Be Able to Design Molecules That Dock Well: A New Benchmark
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