4 papers · 1 filter
Predicting Physical and Physical-Chemical Properties of Molecular-Based Materials Using Computational Neural Networks
Andrei A. Gakh, Bobby G. Sumpter, Donald W. Noid
A computational scheme, which utilizes neural networks, was developed to predict properties of molecular-based materials from chemical structures. The method uses a set of simple a…
Physically Interpretable Interatomic Potentials via Symbolic Regression and Reinforcement Learning
Bilvin Varughese, Troy D. Loeffler, Suvo Banik +9
The development of next-generation molecular simulation models requires moving beyond pre-defined functional forms toward machine learning (ML) techniques that directly capture mul…
A Panoramic View of MXenes via a New Design Strategy
Noah Oyeniran, Oyshee Chowdhury, Chongze Hu +11
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from…
AI for Manufacturing and Healthcare: a chemistry and engineering perspective
Jihua Chen, Yue Yuan, Amir Koushyar Ziabari +12
Artificial Intelligence (AI) approaches are increasingly being applied to more and more domains of Science, Engineering, Chemistry, and Industries to not only improve efficiencies…