Research Topic

Artificial Intelligence in Chemical Sciences

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About this Research Topic

AI has been a major topic in Computer Science for over 60 years with remarkable breakthroughs in games, question answering, spacecraft operations, etc., with very active current research in core AI technologies like Machine Learning, Natural Language Processing, Planning and Search.

For centuries ...

AI has been a major topic in Computer Science for over 60 years with remarkable breakthroughs in games, question answering, spacecraft operations, etc., with very active current research in core AI technologies like Machine Learning, Natural Language Processing, Planning and Search.

For centuries Chemistry has been an intriguing challenge for humans trying to understand questions regarding molecules forming and changing the bonding between their atoms. Chemistry has profound applications in many important industries like pharmaceuticals, food & nutrition, and materials. A majority of research tasks to discover new molecules and improve the synthesis of existing products is still performed manually by human scientists that have to learn their skills over many decades to reach expert levels. Recently, there have been multiple attempts to employ AI technologies, particularly Machine Learning, to solve search and property prediction related problems in chemistry. These early attempts are promising a future where AI will be regularly used to support and augment the skills of human scientists to facilitate their work and accelerate critical discoveries.

Submissions at the intersections of diverse fields like AI, Robotics and Chemistry are invited and examples of interest may include:

(1) Prediction of physical, chemical, or biological properties
(2) Design and discovery of new materials/drugs
(3) Chemical synthesis planning
(4) Molecular dynamic simulations
(5) Extraction of useful information from documents about chemical sciences
(6) Quantum chemistry
(7) Combinatorial chemistry

We encourage researchers to submit technical papers that report their substantial, original research, survey papers that review existing approaches of using AI to tackle problems in Chemistry, and position papers that discuss new concepts and ideas related to AI and Chemistry.

Topic editors Akihiro Kishimoto, Beat Buesser and Takahiko Koyama are employed by IBM Research. All other topic editors declare no competing interests with regards to the Research Topic subject.


Keywords: Artificial Intelligence, Chemistry, Biochemistry, Robotics


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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