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Chemical reaction engineering is key to industrial might and sustainable chemistry. This will be enabled using smart, efficient catalysts or catalysis ecosystems. This is possible with advanced artificial intelligence and machine learning…
Artificial Intelligence (AI), especially AI agents, is increasingly being applied to chemistry, healthcare, and manufacturing to enhance productivity. In this review, we discuss the progress of AI and agentic AI in areas related to, and…
The development of automated experimental facilities and the digitization of experimental data have introduced numerous opportunities to radically advance chemical laboratories. As many laboratory tasks involve predicting and understanding…
Catalysts are essential for accelerating chemical reactions and enhancing selectivity, which is crucial for the sustainable production of energy, materials, and bioactive compounds. Catalyst discovery is fundamental yet challenging in…
The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…
Heterogeneous catalysis is an example of a complex materials function, governed by an intricate interplay of several processes, e.g., the different surface chemical reactions, and the dynamic re-structuring of the catalyst material at…
Autonomous computations that rely on automated reaction network elucidation algorithms may pave the way to make computational catalysis on a par with experimental research in the field. Several advantages of this approach are key to…
Artificial intelligence systems are transforming scientific discovery by accelerating specific research tasks, from protein structure prediction to materials design, yet remain confined to narrow domains requiring substantial human…
High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly…
Reactor physics is the study of neutron properties, focusing on using models to examine the interactions between neutrons and materials in nuclear reactors. Artificial intelligence (AI) has made significant contributions to reactor physics,…
Artificial intelligence (AI) is shifting the paradigm of two-phase heat transfer research. Recent innovations in AI and machine learning uniquely offer the potential for collecting new types of physically meaningful features that have not…
Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners. We position Agentic Science as a pivotal stage within the broader AI for Science paradigm,…
Catalyst, as an important material, plays a crucial role in the development of chemical industry. By improving the performance of the catalyst, the economic benefit can be greatly improved. Artificial neural network (ANN), as one of the…
The integration of Agentic AI into scientific discovery marks a new frontier in research automation. These AI systems, capable of reasoning, planning, and autonomous decision-making, are transforming how scientists perform literature…
Artificial intelligence (AI) raises expectations of substantial increases in rates of technological and scientific progress, but such anticipations are often not connected to detailed ground-level studies of AI use in innovation processes.…
The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan,…
The design of alloys is a multi-scale problem that requires a holistic approach that involves retrieving relevant knowledge, applying advanced computational methods, conducting experimental validations, and analyzing the results, a process…
Recent developments in artificial intelligence (AI) have permeated through an array of different immersive environments, including virtual, augmented, and mixed realities. AI brings a wealth of potential that centers on its ability to…
The development of artificial intelligence (AI) techniques has brought revolutionary changes across various realms. In particular, the use of AI-assisted methods to accelerate chemical research has become a popular and rapidly growing…
Molecular self-organization driven by concerted many-body interactions produces the ordered structures that define both inanimate and living matter. Understanding the physical mechanisms that govern the formation of molecular complexes and…