2 papers
cs.LG2026
Trustworthy Protein-Ligand Binding Affinity Prediction via Reliability-Aware Multi-Engine Fusion
Yongchan Hong, Defu Cao, Wenjin Liu +6
Accurate protein-ligand binding affinity prediction is central to computational drug discovery, yet modern docking engines frequently disagree without indicating which prediction t…
cs.LG2024
Active Sequential Posterior Estimation for Sample-Efficient Simulation-Based Inference
Sam Griesemer, Defu Cao, Zijun Cui +2
Computer simulations have long presented the exciting possibility of scientific insight into complex real-world processes. Despite the power of modern computing, however, it remain…