ISIS Facility, Rutherford Appleton Laboratory, Harwell Campus, Harwell, UK.
Department of Chemistry, University of Bath, Bath, UK.
Nature. 2018 Jul;559(7715):547-555. doi: 10.1038/s41586-018-0337-2. Epub 2018 Jul 25.
Here we summarize recent progress in machine learning for the chemical sciences. We outline machine-learning techniques that are suitable for addressing research questions in this domain, as well as future directions for the field. We envisage a future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence.
在这里，我们总结了机器学习在化学科学中的最新进展。我们概述了适用于解决该领域研究问题的机器学习技术，以及该领域的未来方向。我们设想，在人工智能的推动下，分子和材料的设计、合成、表征和应用将得到加速。
