Luis M. Antunes, Ricardo Grau-Crespo, Keith T. Butler
The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We derive distributed representations of compounds from their chemical formulas only, via pooling operations of distributed representations of atoms. These compound representations are evaluated on ten different tasks, such as the prediction of formation energy and band gap, and are found to be competitive with existing benchmarks that make use of structure, and even superior in cases where only composition is available. Finally, we introduce a new approach for learning distributed representations of atoms, named SkipAtom, which makes use of the growing information in materials structure databases.
TensorX is a Python library for prototyping, design, and deployment of complex neural network models in TensorFlow. A special emphasis is put on ease of use, performance, and API consistency. It aims to make available high-level components like neural network layers that are, in effect, stateful functions, easy to compose and reuse. Its architecture allows for the expression of patterns commonly found when building neural network models either on research or industrial settings. Incorporating ideas from several other deep learning libraries, it makes it easy to use components commonly found in state-of-the-art models. The library design mixes functional dataflow computation graphs with object-oriented neural network building blocks. TensorX combines the dynamic nature of Python with the high-performance GPU-enabled operations of TensorFlow. This library has minimal core dependencies (TensorFlow and NumPy) and is distributed under Apache License 2.0 licence, encouraging its use in both an academic and commercial settings. Full documentation, source code, and binaries can be found in https://tensorx.org/.