12 papers · ranked by Valyu relevance
Authors not listed
This article proposes a three-level classification of artificial intelligence (AI) application in chemical sciences, reflecting the increasing degree of technology involvement in scientific and production processes: from automation of routine tasks (the level of "AI Assistant"), to the creation of specialized…
Authors not listed
The rapid progress in Artificial Intelligence (AI) has led to extraordinary achievements across various domains, significantly impacting every aspect of daily life. This advancement is also revolutionizing research in numerous scientific areas, particularly within bioinformatics, chemistry, pharmaceuticals, and…
Authors not listed
Artificial intelligence (AI) is reshaping scientific research by accelerating discovery and enabling the analysis of complex data that traditional methods struggle to handle. This review examines over 310,000 journal articles and patents from the CAS Content Collection (2015–2025), with a focus on, biomedical research…
Authors not listed
Artificial intelligence (AI) is poised to transform heterogeneous catalysis, ushering in a new paradigm for catalytic materials discovery. By uncovering intricate patterns in high-dimensional data, AI has been reshaping our pursuit of sustainable catalytic processes across the energy, environmental, and chemical…
Jonathan Zaslavsky, Pauric Bannigan, Christine Allen
Introduction Interest in nanomedicines has surged in recent years due to the critical role they have played in the COVID-19 pandemic. Nanoformulations can turn promising therapeutic cargo into viable products through improvements in drug safety and efficacy profiles. However, the developmental pathway for such…
Authors not listed
As the utilization of artificial intelligence (AI) and generative AI (GenAI) is expanding in the educational field, presenting significant implications for STEM disciplines, it is bringing opportunities to enhance how chemistry and chemical engineering are taught and learned. This perspective critically explores the…
Authors not listed
Machine olfaction—the artificial replication of the sense of smell—faces significant challenges due to the absence of large, standardized training datasets. Unlike vision, language, and audio models, which benefit from extensive corpora such as ImageNet, GLUE, and AudioSet, olfaction lacks scaled equivalents and…
Authors not listed
Integrating machine learning (ML) into drug discovery has ushered in a new era of innovation, dramatically enhancing the efficiency and precision of identifying and developing new therapeutics. This review provides a comprehensive analysis of the current applications of machine learning in drug discovery, focusing on…
Authors not listed
Raman spectroscopy is an increasingly powerful and fast-growing analytical technique across diverse disciplines, from materials science and chemistry to biology and medicine, thanks to advances in Raman instrumentation and greatly supported by the flourishing of chemometrics and artificial intelligence (AI). However…
Authors not listed
Artificial intelligence (AI) is reshaping chemical engineering. Still, its role in safety-critical operations is limited because we rarely see tools that link physical models with data-driven methods. This study brings together three elements: physics-constrained neural networks, uncertainty quantification, and a…
Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari + 13 more
Jürgen Bajorath 2 , Ana L. Chávez-Hernández 1 , Miquel Duran-Frigola 3 , Eli Fernández-de Gortari 4 , Johann Gasteiger 5 , Edgar López-López1,6 , Gerald M. Maggiora 15 , José L. Medina-Franco 1 , Oscar Méndez-Lucio 7 , Jordi Mestres8,9 , Ramón Alain Miranda-Quintana 10 , Tudor I. Oprea 16 , Fabien Plisson 11 , Fernando…
Tianfan Jin, Brett M Savoie
Contemporary machine learning algorithms have largely succeeded in automating the development of mathematical models from data. Although this is a striking accomplishment, it leaves unaddressed the multitude of scenarios, especially across the chemical sciences and engineering, where deductive, rather than inductive…