DESRO: Code, Checkpoint, Inference Scripts, and Evaluation Toolkit for Molecule Optimization

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Zequn Liu, Kehan Wu, Shufang Xie, Zekun Guo, Wei Zhang, Tao Qin, Renhe Liu, Yingce Xia
DOI: 10.5281/zenodo.18453730
Cited by: 0

Abstract

This record provides the reviewer-facing release package for Deciphering Scientific Reasoning Steps from Outcome Data for Molecule Optimization (arXiv:2603.20262). The release includes: (i) consolidated DESRO source code and checkpoint inference scripts (DESRO_code.zip), (ii) a Hugging Face-compatible fine-tuned checkpoint uploaded as flat checkpoint__* files, (iii) evaluation scripts and bundled scorer assets (evaluation_toolkit.zip), and (iv) MANIFEST.tsv with file sizes and SHA-256 checksums. Because Zenodo stores files as a flat listing, checkpoint files use a checkpoint__ prefix. The included README.md describes how to restore them into a local checkpoint/ directory before running inference.

Fields of Study & Subjects

Computational Drug Discovery Methods Machine Learning in Materials Science Multimodal Machine Learning Applications

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
2 February 2026