Learning the Chronology of Materials Discovery for Synthesizability Prediction
Abstract
High-throughput computational and generative approaches are proposing candidate materials far faster than they can be synthesized, making it increasingly important to identify which hypothetical materials are likely to be experimentally realizable. Positive-unlabeled (PU) learning has emerged as a representative framework for synthesizability prediction, yet existing approaches treat experimentally reported materials as a static collection, overlooking the historical trajectory of materials discovery and the diverse practical factors that have driven its progress. Here we introduce ChronoSyn, a chronology-aware machine learning model that jointly learns synthesizability and the relative reporting order of known materials through a shared composition representation. Incorporating discovery chronology provides additional supervision beyond conventional synthesizability labels, improving prediction performance and enabling ChronoSyn to identify experimentally realizable compositions more effectively than baseline models. Applied to approximately 50 million hypothetical compositions, ChronoSyn identifies chemically coherent high-scoring families that include experimentally reported compositions unseen during training. These results highlight the chronology of materials discovery as an informative learning signal and suggest that the path along which known materials were discovered can point the way to those that will be discovered in the future.
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BibTeX
@misc{park2026learning,
title = {{Learning the Chronology of Materials Discovery for Synthesizability Prediction}},
author = {Junkil Park and Aron Walsh},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.36193},
eprint = {2610.36193},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.36193},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Learning the Chronology of Materials Discovery for Synthesizability Prediction
AU - Junkil Park
AU - Aron Walsh
PY - 2026
DA - 2026/10/26
PB - arXiv
DO - 10.48550/arxiv.2610.36193
UR - https://arxiv.org/abs/2610.36193
AB - High-throughput computational and generative approaches are proposing candidate materials far faster than they can be synthesized, making it increasingly important to identify which hypothetical materials are likely to be experimentally realizable. Positive-unlabeled (PU) learning has emerged as a representative framework for synthesizability prediction, yet existing approaches treat experimentally reported materials as a static collection, overlooking the historical trajectory of materials discovery and the diverse practical factors that have driven its progress. Here we introduce ChronoSyn, a chronology-aware machine learning model that jointly learns synthesizability and the relative reporting order of known materials through a shared composition representation. Incorporating discovery chronology provides additional supervision beyond conventional synthesizability labels, improving prediction performance and enabling ChronoSyn to identify experimentally realizable compositions more effectively than baseline models. Applied to approximately 50 million hypothetical compositions, ChronoSyn identifies chemically coherent high-scoring families that include experimentally reported compositions unseen during training. These results highlight the chronology of materials discovery as an informative learning signal and suggest that the path along which known materials were discovered can point the way to those that will be discovered in the future.
ER -