Special Issue "Machine Learning in Chemistry"
Deadline for manuscript submissions: 1 June 2022.
Interests: quantum chemistry; chemical kinetics & dynamics; computational catalysis; materials chemistry
In recent years, machine learning has started to revolutionize how chemistry is done, including accelerating the exploration of the chemical compound space, proposing new reaction mechanisms or synthetic pathways, exploring the potential-energy surfaces, and understanding the fundamental quantum mechanical principles of theoretically challenging systems. An enormous amount of machine learning techniques have been developed by computer scientists, data scientists, physicists, and chemists, and they have been widely applied in physical sciences. This dynamic research field has attracted researchers from different disciplines to work together to propose new methods, design new architectures, and unlock creative ways for applications.
This Special Issue is devoted to "Machine Learning in Chemistry". It will cover all aspects of using machine learning to investigate reaction mechanisms, molecular structures, catalysts design, material properties, organic synthesis, molecular generation and optimizations, and fundamental electronic-structure calculations. Full research articles, letters, perspectives, and reviews covering these topics are all welcome.
Prof. Dr. Junwei Lucas Bao
Prof. Dr. Jean-Baptiste Tristan
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- Machine learning
- Deep learning
- Computational chemistry
- Materials design
- Electronic-structure theory