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cs.LG2026
Annealed Co-Generation: Disentangling Variables via Progressive Pairwise Modeling
Hantao Zhang, Jieke Wu, Mingda Xu +3
For multivariate co-generation in scientific applications, we advocate pairwise block rather than joint modeling of all variables. This design mitigates the computational burden an…
cs.LG2025
Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization
Vishal Dey, Xiao Hu, Xia Ning
In real-world drug design, molecule optimization requires selectively improving multiple molecular properties up to pharmaceutically relevant levels, while maintaining others that…
cs.LG2025★ 1 cited
GeLLMO: Generalizing Large Language Models for Multi-property Molecule Optimization
Vishal Dey, Xiao Hu, Xia Ning
Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability…