activity
20242026
most citedAligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization

4 citations · 4 across the 4 of their papers we have counts for

collaborators

5 papers

cs.AI2026

StepSafe: Learning Timely Intervention with Context-Aware Safety Reasoning

Siyi Gu, Kunhan Gao, Chao Peter Yang +3

Safety in agentic systems is inherently sequential: whether an action is safe depends on prior actions, tool outputs, information disclosures, and interactions among agents. Recent…

cs.AI2026

Rethinking Reward Supervision: Rubric-Conditioned Self-Distillation

Siyi Gu, Jialin Chen, Sophia Zhou +2

Post-training of reasoning language models is commonly driven by supervised distillation and reinforcement learning with verifiable rewards. Distillation often relies on chain-of-t…

cs.AI2026

Benchmarking AI Agents for Addressing Scientific Challenges Across Scales

Tianyu Liu, Allen Xin Wang, Antonia Panescu +30

AI agents are increasingly being developed to accelerate scientific discovery, yet their practical capabilities in real research settings remain poorly understood. Existing benchma…

cs.LG2025

GeoAda: Efficiently Finetune Geometric Diffusion Models with Equivariant Adapters

Wanjia Zhao, Jiaqi Han, Siyi Gu +3

Geometric diffusion models have shown remarkable success in molecular dynamics and structure generation. However, efficiently fine-tuning them for downstream tasks with varying geo…

q-bio.BM2024★ 4 cited

Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization

Siyi Gu, Minkai Xu, Alexander Powers +6

Generating ligand molecules for specific protein targets, known as structure-based drug design, is a fundamental problem in therapeutics development and biological discovery. Recen…