Update README.md

README.md

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 pretty_name: PepEVOLVE RBP Benchmark Dataset
 size_categories:
 - 100K<n<1M
+license: apache-2.0
 ---
 ## 1. Dataset Overview
 
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 * **Summary:** Benchmark dataset for evaluating macrocyclic peptide optimization methods on the Rev-binding peptide (RBP) task. Contains generated peptide sequences (in both SMILES and CHUCKLES representations) and multi-objective scoring components produced by PepEVOLVE (4 configurations: self-mask single-agent, self-mask multi-agent, neighbor-mask single-agent, neighbor-mask multi-agent) and PepINVENT during reinforcement-learning-driven optimization of the therapeutically relevant Rev-binding macrocycle. The goal is to optimize permeability, lipophilicity, maximum ring size, and structural alerts (SMARTS) for the cyclic RBP peptide derived from the antiviral candidate YPAASYR.
 * **Dataset Size:** Approximately 4.3 M rows total across all configurations. The dataset consists of multiple CSV files (one per model configuration for a single run), with 5 model configurations × 1 random runs = 5 CSV files.
 * **Developed by:** Merck & Co., Inc. — Trieu Nguyen, Peter Zhiping Zhang, Nicolas Boyer, Cheng Fang, Liying Zhang, Sebastian Schneider, Hao-Wei Pang, Shasha Feng.
-* **License:** 
+* **License:** Apache 2.0
 * **Source Data:** The dataset is entirely computationally generated. Peptide sequences were produced by the PepEVOLVE and PepINVENT generative models during reinforcement learning optimization runs. The starting macrocycle is derived from the Rev-binding peptide YPAASYR (with two appended glycine residues and head-to-tail macrocyclization), as described in Wu et al (Wu, H.; Mousseau, G.; Mediouni, S.; Valente, S. T.; Kodadek, T. Cell-Permeable Peptides Containing Cycloalanine Residues. Angew Chem Int Ed Engl 2016, 55 (41), 12637–12642. DOI:10.1002/anie.201605745). The CHUCKLES representation of the starting macrocycle is: `N2[C@@H](Cc1ccc(O)cc1)C(=O)|N1[C@@H](CCC1)C(=O)|N[C@@H](C)C(=O)|N[C@@H](C)C(=O)|N[C@@H](Cc1ccc(O)cc1)C(=O)|N[C@@H](CCCNC(=N)N)C(=O)|NCC(=O)|NCC2(=O)`
 * **Dataset Structure:** Tabular CSV format. One file per model configuration per run (e.g., `pepevolve_SS_run1.csv`, `pepevolve_SM_run1.csv`, `pepevolve_NS_run1.csv`, `pepevolve_NM_run1.csv`, `pepinvent_run1.csv`, etc.). Each row represents a single generated peptide at a given optimization step. Columns include both SMILES and CHUCKLES molecular representations, individual scoring component values (permeability, lipophilicity, maximum ring size, SMARTS alerts), the aggregated total score, and metadata (model name, mode, run number, step number).
 * **Languages:** N/A (chemical/molecular dataset, not NLP).