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cs.AI2026
MolDesignBench: Evaluating LLM-based Agent for Scenario-grounded Molecular Design
Yongjun Jeong, Hanbum Ko, Ye Rin Kim +6
Real-world molecular design remains challenging for large language model (LLM)-based agents. It requires them to interpret design contexts, satisfy multiple constraints, identify i…
cs.AI2026
MolHIT: Advancing Molecular-Graph Generation with Hierarchical Discrete Diffusion Models
Hojung Jung, Rodrigo Hormazabal, Jaehyeong Jo +5
Molecular generation with diffusion models has emerged as a promising direction for AI-driven drug discovery and materials science. While graph diffusion models have been widely ad…