279 citations · 712 across the 43 of their papers we have counts for
8 papers · 1 filter
Composition based oxidation state prediction of materials using deep learning
Nihang Fu, Jeffrey Hu, Ying Feng +3
Oxidation states are the charges of atoms after their ionic approximation of their bonds, which have been widely used in charge-neutrality verification, crystal structure determina…
Materials Property Prediction with Uncertainty Quantification: A Benchmark Study
Daniel Varivoda, Rongzhi Dong, Sadman Sadeed Omee +1
Uncertainty quantification (UQ) has increasing importance in building robust high-performance and generalizable materials property prediction models. It can also be used in active…
Probabilistic Generative Transformer Language models for Generative Design of Molecules
Lai Wei, Nihang Fu, Yuqi Song +2
Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for…
Materials Transformers Language Models for Generative Materials Design: a benchmark study
Nihang Fu, Lai Wei, Yuqi Song +6
Pre-trained transformer language models on large unlabeled corpus have produced state-of-the-art results in natural language processing, organic molecule design, and protein sequen…
Crystal Transformer: Self-learning neural language model for Generative and Tinkering Design of Materials
Lai Wei, Qinyang Li, Yuqi Song +4
Self-supervised neural language models have recently achieved unprecedented success, from natural language processing to learning the languages of biological sequences and organic…
Genetic programming-based learning of carbon interatomic potential for materials discovery
Andrew Eldridge, Alejandro Rodriguez, Ming Hu +1
Efficient and accurate interatomic potential functions are critical to computational study of materials while searching for structures with desired properties. Traditionally, poten…
DeepXRD, a Deep Learning Model for Predicting of XRD spectrum from Materials Composition
Rongzhi Dong, Yong Zhao, Yuqi Song +6
One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of…
Physics Guided Deep Learning for Generative Design of Crystal Materials with Symmetry Constraints
Yong Zhao, Edirisuriya M. Dilanga Siriwardane, Zhenyao Wu +4
Discovering new materials is a challenging task in materials science crucial to the progress of human society. Conventional approaches based on experiments and simulations are labo…