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This work introduces MARCO, an evaluator-grounded reinforcement-learning framework that trains molecular editors on bounded proposal--feedback--revision trajectories and aggregates shaped turn rewards into an undiscounted trajectory return for group-relative policy optimization.
This work introduces Equivariant Neural Primal-Dual Assignment (ENPDA), which learns a shared matching policy and applies it to new pairs without further training, answering queries roughly three orders of magnitude faster and recovering its training cost after a few dozen queries.
BaSE (Bandit-based Self-Evolving), a multi-armed bandit that allocates LLM calls across parallel trajectories is proposed, a multi-armed bandit that improves mean fitness by 12.3% over the strongest island-protocol baseline across 8 (model, task) cells.
ABOPD is introduced, an antibody design framework based on on-policy distillation that leverages privileged native geometry during training to supervise states visited along the model's own denoising trajectories, offering a path to higher-fidelity protein design.
Reasoning BO is introduced, a novel framework leveraging reasoning models to guide BO sampling while incorporating multi‐agent systems and knowledge graphs for online knowledge accumulation, and it is demonstrated that smaller LLMs, after post‐training, can achieve performance comparable to larger counterparts.
AgentFold is presented, a multi-agent framework that formulates folding-model development as a closed-loop search over executable code variants and improves the best lDDT by 7.5% over independent Codex proposals and outperforms a random-search control.
Applications in materials analysis, molecule design, and protein or antibody screening, together with experiments on scientific reading, idea generation, molecule generation, and antibody screening, show that SCION outperforms existing autonomous research-agent baselines, especially in decomposition, verification, refi...
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