Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with MolGenBench
Duanhua Cao, Zhehuan Fan, Jie Yu, Mingan Chen, Xinyu Jiang, Xia Sheng, Xingyou Wang, Chuanlong Zeng, Xiaomin Luo, Dan Teng, Mingyue Zheng
This paper introduces MolGenBench, a benchmark for evaluating molecular generative models in drug discovery, highlighting gaps between current models and real-world pharmaceutical workflows.
bioRxiv · Nov 3, 2025 · PreprintBioinformatics