7 papers
Machine-learning octet -type binary compounds across chemical space with domain knowledge of the interatomic bond
Rohan Kumar, Mariano D. Forti, Aakash A. Naik +2
The prediction of the structural stability of octet -type binary compounds is a classical materials informatics problem. The challenge is to capture the relative stability of 4…
A critical assessment of bonding descriptors for predicting materials properties
Aakash Ashok Naik, Nidal Dhamrait, Katharina Ueltzen +4
Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuabl…
Thermal Transport in Ag8TS6 (T= Si, Ge, Sn) Argyrodites: An Integrated Experimental, Quantum-Chemical, and Computational Modelling Study
Joana Bustamante, Anupama Ghata, Aakash A. Naik +4
Argyrodite-type Ag-based sulfides combine exceptionally low lattice thermal and high ionic conductivity, making them promising candidates for thermoelectric and solid-state energy…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery
Yoel Zimmermann, Adib Bazgir, Alexander Al-Feghali +32
Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientifi…
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…