3 papers · ranked by Valyu relevance
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Recent years have seen a growing interest in machine learning approaches for chemical tasks. The best existing methods focus on building base models that combine molecular graphs (“2D structures”) with atomic coordinates in 3D to predict molecular properties, typically through pre-training followed by fine-tuning on…
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Machine learning models are increasingly applied to heterogeneous materials datasets spanning different synthesis routes, measurement protocols, and structural classes. Although multi-task and representation-learning approaches are commonly used to improve predictive performance, the latent representations learned by…
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The discovery of chemically novel or structurally anomalous metal-organic frameworks (MOFs) is essential for expanding reticular design space and enhancing dataset reliability. We present CHEM-AD (Chemically Unusual Metal–organic Frameworks via Autoencoder-based Detection), a label-free, CPU-efficient pipeline that…