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CPSea: Large-scale cyclic peptide-protein complex dataset for machinelearning in cyclic peptide design

Neural Information Processing Systems

Cyclic peptides exhibit better binding affinity and proteolytic stability compared to their linear counterparts. However, the development of cyclic peptide design models is hindered by the scarcity of data. To address this, we introduce CPSea(Cyclic Peptide Sea), a dataset of 2.71 million cyclic peptide-receptor complexes, curated through systematic mining of the AlphaFold Database (AFDB). Our pipeline extracts compact domains from AFDB, identifies cyclization sites using the ฮฒ-carbon (Cฮฒ) distance thresholds, and applies multi-stage filtering to ensure structure fidelity and binding compatibility. Compared with experimental data of cyclic peptides, CPSea shows similar distributions in metrics on structure fidelity and wet-lab compatibility. To our knowledge, CPSea is the largest cyclic peptide-receptor dataset to date, enabling end-to-end model training for the first time.


Wonder Wins Ways: Curiosity-Driven Exploration through Multi-Agent Contextual Calibration

Neural Information Processing Systems

Autonomous exploration in complex multi-agent reinforcement learning (MARL) with sparse rewards critically depends on providing agents with effective intrinsic motivation. While artificial curiosity offers a powerful self-supervised signal, it often confuses environmental stochasticity with meaningful novelty.





Improving Environment Novelty Quantification for Effective Unsupervised Environment Design

Neural Information Processing Systems

Unsupervised Environment Design (UED) formalizes the problem of autocur-ricula through interactive training between a teacher agent and a student agent. The teacher generates new training environments with high learning potential, curating an adaptive curriculum that strengthens the student's ability to handle unseen scenarios. Existing UED methods mainly rely on regret, a metric that measures the difference between the agent's optimal and actual performance, to



fa3a3c407f82377f55c19c5d403335c7-AuthorFeedback.pdf

Neural Information Processing Systems

Extended " T able 2" in submitted paper. Extended " T able 3" in submitted paper. We thank reviewers for their comments, and will carefully revise paper considering these comments. Q1 (R1): References and comparison with a baseline that learns embeddings only through a standard convnet. In Tab.2 of this rebuttal, the state-of-the-art method of AISI [7] also depends on We will give more details of these compared methods in paper for clarity.