Draft:Digital Chemistry
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Last edited by ScholarlyGinkgo (talk | contribs) 2 months ago. (Update) |
Digital Chemistry[edit]
Digital chemistry is an emerging area of research, broadly focused on the application of digital tools to chemical problems.[1][2] It is an interdisciplinary area, occupying the intersection of chemistry, chemical engineering, and computer science. Generally, the application of automation, big data, artificial intelligence or machine learning, and computational modelling to practical chemical problems (such as the elucidation of lead compounds with particular properties or synthetic routes to target compounds) are often classified under this heading.
Digital tools offer a number of advantages to chemistry, potentially overcoming problems of process complexity and cost, excessive consumption of resources (such as time or reagents), poor reproducibility, and safety issues.[3]
Chemical Automation[edit]
Autonomy[edit]
Universality[edit]
Iterative Synthesizers[edit]
Batch Systems[edit]
Flow and Microfluidic Systems[edit]
High-Throughput Systems[edit]
Articulated Robots[edit]
Target Problems in Chemistry[edit]
Exploitation and Exploration[edit]
Chemical and Process Space[edit]
Data-Driven Discovery[edit]
Computer-Aided Synthesis Planning[edit]
Digitisation of Synthesis and Chemical Programming Languages[edit]
Curiosity-Driven Discovery[edit]
Big Data and Cheminformatics[edit]
Databases[edit]
Artificial Intelligence[edit]
Interpretability and Explainability[edit]
Statistical Machine Learning[edit]
Regression and Classification
Clustering
Dimensionality Reduction
Evolutionary Algorithms
Natural Language Processing (NLP)[edit]
Generative Models[edit]
Foundation Models[edit]
includes LLMs
Chemical 'Oracles'[edit]
Existing Applications[edit]
In Drug Discovery[edit]
*** Exscientia -> First digitally designed drug candidate[6][7][8]
In Materials Science[edit]
Other[edit]
*** Cronin group -> Artificial life
See also[edit]
- Computational Chemistry
- Cheminformatics
- Cheminformatics toolkits
- Laboratory automation
- Automated synthesis
- Machine learning
- Artificial intelligence
References[edit]
- ^ "Digital Chemistry | Study | Imperial College London". www.imperial.ac.uk. Retrieved 2024-03-13.
- ^ Kingdom, Tel: +4423 8059 5000 Fax: +4423 8059 3131 University of Southampton University Road Southampton SO17 1BJ United. "Digital Chemistry | MSc | University of Southampton". www.southampton.ac.uk. Retrieved 2024-03-13.
{{cite web}}: CS1 maint: numeric names: authors list (link) - ^ Queensland, The University of. "Digital chemistry and catalysis: redefining reactions in confined systems". Study. Retrieved 2024-03-13.
- ^ "What is Generative AI? - Generative Artificial Intelligence Explained - AWS". Amazon Web Services, Inc. Retrieved 2024-03-20.
- ^ "What are Foundation Models? - Foundation Models in Generative AI Explained - AWS". Amazon Web Services, Inc. Retrieved 2024-03-20.
- ^ "AI drug discovery: assessing the first AI-designed drug candidates to go into human clinical trials | CAS". www.cas.org. 2022-09-23. Retrieved 2024-03-13.
- ^ Burki, Talha (May 2020). "A new paradigm for drug development". The Lancet Digital Health. 2 (5): e226–e227. doi:10.1016/S2589-7500(20)30088-1. PMC 7194950. PMID 32373787.
- ^ "Exscientia claims world first as AI-created drug enters clinic". pharmaphorum. Retrieved 2024-03-13.