In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back DOI
Abdulrahman Aldossary, Jorge A. Campos-Gonzalez-Angulo, Sergio Pablo‐García

et al.

Advanced Materials, Journal Year: 2024, Volume and Issue: 36(30)

Published: May 25, 2024

Abstract Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving Schrödinger equations increasing cost with size molecular system. In response, there has been a surge interest in leveraging artificial intelligence (AI) machine learning (ML) techniques silico experiments. Integrating AI ML into increases scalability speed exploration space. remain, particularly regarding reproducibility transferability models. This review highlights evolution from, complementing, or replacing energy property predictions. Starting from models trained entirely on numerical data, journey set forth toward ideal model incorporating physical laws quantum mechanics. paper also reviews existing their intertwining, outlines roadmap future research, identifies areas improvement innovation. Ultimately, goal develop architectures capable accurate transferable solutions equation, thereby revolutionizing experiments within materials science.

Language: Английский

Student Perspectives on the Role of Artificial Intelligence in Education: A Survey-Based Analysis DOI Creative Commons
Ghazi Mauer Idroes, Teuku Rizky Noviandy, Aga Maulana

et al.

Journal of Educational Management and Learning, Journal Year: 2023, Volume and Issue: 1(1), P. 8 - 15

Published: July 24, 2023

Artificial intelligence (AI) has emerged as a powerful technology that the potential to transform education. This study aims comprehensively understand students' perspectives on using AI within educational settings gain insights about role of in education and investigate their perceptions regarding advantages, challenges, expectations associated with integrating into learning process. We analyzed student responses from survey targeted students diverse academic backgrounds levels. The results show that, general, have positive perception believe is beneficial for However, they are still concerned some drawbacks AI. Therefore, it necessary take steps minimize negative impact while continuing advantage advantages

Language: Английский

Citations

34

Perspectives on adaptive dynamical systems DOI Creative Commons
Jakub Sawicki, Rico Berner, Sarah A. M. Loos

et al.

Chaos An Interdisciplinary Journal of Nonlinear Science, Journal Year: 2023, Volume and Issue: 33(7)

Published: July 1, 2023

Adaptivity is a dynamical feature that omnipresent in nature, socio-economics, and technology. For example, adaptive couplings appear various real-world systems, such as the power grid, social, neural networks, they form backbone of closed-loop control strategies machine learning algorithms. In this article, we provide an interdisciplinary perspective on systems. We reflect notion terminology adaptivity different disciplines discuss which role plays for fields. highlight common open challenges give perspectives future research directions, looking to inspire approaches.

Language: Английский

Citations

32

What is missing in autonomous discovery: open challenges for the community DOI Creative Commons
Phillip M. Maffettone, Pascal Friederich, Sterling G. Baird

et al.

Digital Discovery, Journal Year: 2023, Volume and Issue: 2(6), P. 1644 - 1659

Published: Jan. 1, 2023

Self-driving labs (SDLs) leverage combinations of artificial intelligence, automation, and advanced computing to accelerate scientific discovery.

Language: Английский

Citations

27

Artificial intelligence and scientific discovery: a model of prioritized search DOI

Ajay Agrawal,

John McHale, Alexander Oettl

et al.

Research Policy, Journal Year: 2024, Volume and Issue: 53(5), P. 104989 - 104989

Published: March 23, 2024

Language: Английский

Citations

15

In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back DOI
Abdulrahman Aldossary, Jorge A. Campos-Gonzalez-Angulo, Sergio Pablo‐García

et al.

Advanced Materials, Journal Year: 2024, Volume and Issue: 36(30)

Published: May 25, 2024

Abstract Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving Schrödinger equations increasing cost with size molecular system. In response, there has been a surge interest in leveraging artificial intelligence (AI) machine learning (ML) techniques silico experiments. Integrating AI ML into increases scalability speed exploration space. remain, particularly regarding reproducibility transferability models. This review highlights evolution from, complementing, or replacing energy property predictions. Starting from models trained entirely on numerical data, journey set forth toward ideal model incorporating physical laws quantum mechanics. paper also reviews existing their intertwining, outlines roadmap future research, identifies areas improvement innovation. Ultimately, goal develop architectures capable accurate transferable solutions equation, thereby revolutionizing experiments within materials science.

Language: Английский

Citations

15