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A Systematic Evaluation of Molecule Generation Models for De Novo Drug Design: From Benchmarks to Practical Insights

arXiv · AI, language, vision and robotics · article · Sep 9, 2026 · UTC

Molecule generation has emerged as a powerful computational tool for de novo drug design, enabling the exploration of chemical space beyond the limits of conventional virtual screening. The field has progressed rapidly, driven by advances in molecular representations, generative architectures, and target-aware modeling strategies. However, existing reviews typically address specific model families or application scenarios in isolation, rather than offering an integrated perspective on how these components collectively form a coherent generation workflow. In this review, we present a comprehens

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