Abstract:Machine learning (ML) provides an efficient method to predict the unknown properties during the exploration of new materials, but how to efficiently represent the molecules as input is still not fully solved. Inspired by image processing, one of the classical ML tasks, this work developed a method to predict the structure-dependent properties by converting the atom position into a three-dimensional (3D) molecular image and learning the structure features from the image via a classical convolutional neural netw… Show more
“…Bigdata-based artificial intelligence (AI) excels at automating and intelligently completing tedious, repetitive tasks, reducing the waste of resources and environmental pollution. [5][6][7][8][9][10][11] Although the chemical industry has not been at the forefront of adopting new digital technologies, chemical scientists have begun recognizing the potential and necessity of digital transformation in the field. 12 The integration of chemistry and digitization has attracted wide attention in the scientific community.…”
This review has examined the development progress and future trends in artificial intelligence-assisted chemistry research from 2000 to 2024, which will provide readers with a comprehensive understanding of the overall landscape of “AI + chem”.
“…Bigdata-based artificial intelligence (AI) excels at automating and intelligently completing tedious, repetitive tasks, reducing the waste of resources and environmental pollution. [5][6][7][8][9][10][11] Although the chemical industry has not been at the forefront of adopting new digital technologies, chemical scientists have begun recognizing the potential and necessity of digital transformation in the field. 12 The integration of chemistry and digitization has attracted wide attention in the scientific community.…”
This review has examined the development progress and future trends in artificial intelligence-assisted chemistry research from 2000 to 2024, which will provide readers with a comprehensive understanding of the overall landscape of “AI + chem”.
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