The rise of automated curiosity-driven discoveries in chemistry

Abstract

The quest for generating novel chemistry knowledge is critical in scientific advancement, and machine learning (ML) has emerged as an asset in this pursuit. Through interpolation among learned patterns, ML...

Leveraging bounded datapoints to classify molecular potency improvements

“…This method is poised to prioritize the most promising next pharmaceutical candidates and could be directly incorporated into adaptive robotic platforms for automated discovery campaigns. 21 Beyond its utility in drug development, we believe DeltaClassifier can be implemented for material selection and optimization, thereby to improving efficiency and quality for many important biological and chemical optimization tasks.…”

Digital Chemistry: Navigating the Confluence of Computation and Experimentation – Definition, Status Quo, and Future Perspective

“…Coupling this with digital materials science, for example, with nano and micro 3D prints of materials that require digital blueprints, [105] further expands the potential for designing novel materials with tailored properties, revolutionizing fields from sustainable energy to advanced manufacturing through predictive modeling and high-throughput computational experiments. Branching out digitalization -computer-aided chemistry [106] and synthesis planning (CASP), [107] pattern recognition in chemistry, [108] virtual chemistry labs, [81b] digital sustainable chemistry, [109] digital synthetic electrochemistry, [110] digital twins [23,111] curiosity-driven discovery, [112] iterative chemical synthesizers, [113] data-driven discovery, [114] digitization of synthesis and chemical programming, [115] Natural Language Processing (NLP), [116] Chemical graph theory, [117] computerbased automatic indexing, [118] Neural Networks in Chemistry and Drug Design, [10], [119] Chemometrics, [120] and chemical 'Oracles' [121] are other terms relevant to digital chemistry.…”