SAM-Agent data and model archive for Multi-Agent AI Enables End-to-End Discovery of Functional Molecules for Optoelectronics

This dataset contains large data and model artifacts associated with the SAM-Agent manuscript, including generated self-assembled monolayer molecular libraries, processed datasets, retrosynthesis resources, pretrained and fine-tuned model weights, property-prediction resources, DECIMER/image-extraction model files, and device-evaluator resources. The archive is organized as tar packages and includes package-level manifests and SHA256 checksums for integrity verification. Source code, model training/evaluation scripts, and usage instructions are available at https://github.com/jianing1997/SAM-Agent.This archive includes third-party open-source model resources used in the SAM-Agent workflow, including resources associated with Uni-Mol, DECIMER, and retrosynthesis planning tools. These third-party resources remain subject to their original licenses and citation requirements. The corresponding publications and software/model sources are cited in the associated manuscript.