Digital Discovery

Aims & Scope

Digital Discovery welcomes both experimental and computational work on all topics related to the acceleration of discovery such as screening, robotics, databases and advanced data analytics, broadly defined, but anchored in chemistry. The journal publishes research related to chemical, materials, biochemical, biomedical, or biophysical sciences and specific topics include:  Artificial intelligence and other high throughput computational methodologies for molecular, materials and formulation design Advanced data workflows Novel experimental automation Papers at the interface of chemistry and other sciences Papers that will not be considered are in the areas of low-throughput structural or mechanistic studies using computational chemistry, QM/MM studies of biochemical mechanisms at low throughput, traditional analysis of molecular dynamics trajectory simulations to understand biological conformations, reports or comparisons of electronic structure methods that do not involve machine learning, interpretations of chemical bonding models, and quantum dynamics and spectroscopy simulations at low throughput. Read more Artificial intelligence and other high throughput computational methodologies for molecular, materials and formulation design:  Computer-assisted retrosynthesis Generative models for scientific design Machine learning classification and regression models Quantum algorithms for quantum simulation and data science as applied to molecular and materials discovery Modern molecular, materials, and biological representations Molecular, Materials and Chemo- and Bio-informatics Methods for Bayesian optimization and design of experiments Advances and applications of interpretable models Image recognition Natural language processing including Large Language Models Literature mining tools Advanced data workflows:  Databases Data provenance tools Computational workflow engines Experimental control software Ontologies for science Advances in robotics for science Novel experimental automation: New robotic setups New automated sensors and analytical workflows Novel synthetic methodologies and workflows that enable higher throughput High-throughput computational science Studies where large families of electronic structure or molecular simulations are analyzed for use in experimental and automated applications Papers at the interface of chemistry and other sciences that involve the following topics: Directed or accelerated evolution DNA Encoded Library Technology or novel chemical library technologies  Cryptochemistry Blockchain-enabled science The "digital transformation" of the chemical industry is a huge driver for the twenty-first century and we want this journal to be the premier venue for papers related to this topic.

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Subject Classification