4 papers
TreeRef-BFN: Equivariance-Free De Novo Molecule Generation based on 2D Topology and Internal 3D Geometry
Ruiqing Sun, Sen Yang, Dawei Feng +3
De novo 3D molecular generation jointly models molecular size, topology, and geometry. Most methods pre-sample molecular size and generate Cartesian coordinates, limiting variable-…
ParetoPilot: Zero-Surrogate Offline Multi-Objective Optimization via Infer-Perturb-Guide Diffusion
Ruiqing Sun, Sen Yang, Dawei Feng +3
Offline multi-objective optimization (Offline MOO) seeks Pareto-optimal designs from static datasets without additional environment interactions. Existing generative methods typica…
Ranking Constraints via Topological Dual-Directional Search in Evolutionary Multi-Objective Optimization
Ruiqing Sun, Dawei Feng, Sheng Qi +6
Existing evolutionary algorithms for Constrained Multi-objective Optimization Problems (CMOPs) typically treat all constraints uniformly, overlooking their distinct geometric relat…
Decoupling Constraints from Two Directions for Evolutionary Constrained Multi-objective Optimization
Ruiqing Sun, Dawei Feng, Xing Zhou +6
Real-world constrained multi-objective optimization problems (CMOPs) commonly involve multiple constraints, and understanding and exploiting their coupling relationships is crucial…