Accurate classification of materials with elEmBERT: Element embeddings for chemical benchmarks

We introduce the elEmBERT model for chemical classification tasks. It is based on deep learning techniques, such as a multilayer encoder architecture. We demonstrate the opportunities offered by our approach on sets of organic, inorganic, and crystalline compounds. In particular, we developed and tested the model using the Materials Project and MoleculeNet benchmarks, which include crystal properties and drug design-related benchmarks. We also conduct an analysis of vector representations of chemical compounds, shedding light on the underlying patterns in structural data. Our model exhibits exceptional predictive capabilities and proves universally applicable to molecular and material datasets. For instance, on the Tox21 dataset, we achieved an average precision of 96%, surpassing the previously best result by 10%.

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