An open benchmark for machine learning-based polymer property prediction

arXiv:2609.27036 · cs.LG, cond-mat.mtrl-sci, cs.AI · Submitted 2026-09-22 · Read on arXiv

cs.LG, cond-mat.mtrl-sci, cs.AI

Submitted: 2026-09-22

Updated: 2026-09-22

Code: https://github.com/rlearsch/PolymerBenchmark2026

Terminology

• Benchmark — 24× in this paper · explained in 2 episodes
• Benchmarking — 4× in this paper · explained in 3 episodes
• Generalization — 4× in this paper · explained in 13 episodes
• Random Forest — 4× in this paper
• Fine-Tuning — 3× in this paper · explained in 5 episodes
• Accuracy — 2× in this paper · explained in 1 episode
• Generative Model — 2× in this paper · explained in 2 episodes
• Generative Models — 2× in this paper · explained in 2 episodes
• Polymer Chemprop — 2× in this paper
• Standardized Benchmarks — 2× in this paper · explained in 2 episodes
• Analyzer — 1× in this paper · explained in 1 episode
• Consistency — 1× in this paper · explained in 3 episodes
• Core — 1× in this paper · explained in 2 episodes
• Density Functional Theory (DFT) — 1× in this paper · explained in 2 episodes
• Fingerprinting — 1× in this paper · explained in 2 episodes
• Inverse Design — 1× in this paper · explained in 2 episodes
• Polymer Periodic Graph — 1× in this paper
• Predictive Modeling — 1× in this paper · explained in 2 episodes
• Quantization — 1× in this paper · explained in 12 episodes
• Robustness — 1× in this paper · explained in 5 episodes
• Transformer — 1× in this paper · explained in 2 episodes

Sources

• MoleculeNet: A Benchmark for Molecular Machine Learning
• Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions
• The Open Polymers 2026 (OPoly26) Dataset and Evaluations
• GPT-4o System Card

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