研究人员开发了几种先进的分子设计生成模型，专注于精度和效率。JoPMol 将基因表达数据与分子结构和性质相结合，用于个性化药物候选物发现。ConDitar-dev 利用口袋条件扩散和属性优化来生成具有强结合亲和力和有利 ADMET 性质的分子，并在识别药物候选物方面取得了实验成功。SEGO 是一个样本高效的贝叶斯优化框架，显著减少了寻找有前景分子所需的评估次数，使分子优化更接近直接的实验反馈。 AI
影响 生成式 AI 的这些进步通过实现更高效、更精确的分子设计，正在加速药物发现和材料科学。
排序理由 多篇 arXiv 论文详细介绍了用于分子设计的新生成模型和优化框架。
在 Hugging Face Daily Papers 阅读 →
AI 生成摘要 · Google Gemini · 来自 7 个来源。 我们如何撰写摘要 →
arXiv:2607.12349v1 Announce Type: new Abstract: Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models follow the structure-based drug design (SBDD) paradigm, …
arXiv:2607.11978v1 Announce Type: cross Abstract: Precision molecular design aims to discover personalized drug candidates through joint control of multiple conditions, such as biological relevance and molecular design strategies. Biological relevance reflects cellular functional…
arXiv:2607.12488v1 Announce Type: new Abstract: Molecular optimization in drug discovery, materials design, and catalysis requires searching vast chemical spaces under tight evaluation budgets, since high-fidelity oracles and experimental measurements are costly. The practical im…
arXiv:2411.06608v3 Announce Type: replace Abstract: We introduce MolMiner, a fragment-based, geometry-aware, and order-agnostic autoregressive model for molecular design. MolMiner supports high-dimensional conditional control over twelve physicochemical and structural properties …
Molecular optimization in drug discovery, materials design, and catalysis requires searching vast chemical spaces under tight evaluation budgets, since high-fidelity oracles and experimental measurements are costly. The practical impact of an optimization method therefore hinges …
Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models follow the structure-based drug design (SBDD) paradigm, generating molecules to fit a target binding poc…
Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models follow the structure-based drug design (SBDD) paradigm, generating molecules to fit a target binding poc…