相关论文: A Comprehensive and Versatile Multimodal Deep Lear…

In this work we propose simple, effective and computationally efficient transfer learning approaches for structure-property relation predictions in the context of materials, with highly informative input from different modalities. As…

Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a plethora of models have been constructed and trained on…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

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 crystal structures has been widely used for structure…

It is difficult to quantify structure-property relationships and to identify structural features of complex materials. The characterization of amorphous materials is especially challenging because their lack of long-range order makes it…

The accurate prediction of protein-ligand binding affinity is important for drug discovery yet remains challenging for multi-domain proteins, where inter-domain dynamics and flexible linkers govern molecular recognition. Current geometric…

An image-based deep learning framework is developed in this paper to predict damage and failure in microstructure-dependent composite materials. The work is motivated by the complexity and computational cost of high-fidelity simulations of…

In addition to the forward inference of materials properties using machine learning, generative deep learning techniques applied on materials science allow the inverse design of materials, i.e., assessing the…

The adoption of machine learning in materials science has rapidly transformed materials property prediction. Hurdles limiting full capitalization of recent advancements in machine learning include the limited development of methods to learn…

Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…

Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…

One of the grand challenges of utilizing machine learning for the discovery of innovative new polymers lies in the difficulty of accurately representing the complex structures of polymeric materials. Although a wide array of hand-designed…

The quest for accurate prediction of drug molecule properties poses a fundamental challenge in the realm of Artificial Intelligence Drug Discovery (AIDD). An effective representation of drug molecules emerges as a pivotal component in this…

We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…

With the advancements in computer technology, there is a rapid development of intelligent systems to understand the complex relationships in data to make predictions and classifications. Artificail Intelligence based framework is rapidly…

Multi-label learning is a rapidly growing research area that aims to predict multiple labels from a single input data point. In the era of big data, tasks involving multi-label classification (MLC) or ranking present significant and…

The thermoelastic metamaterial based on a bimaterial hybrid-honeycomb structure, exhibiting simultaneously negative Poisson's ratios and negative thermal expansion coefficients is very promising for various application. This work is…

Multi-modal learning is a fast growing area in artificial intelligence. It tries to help machines understand complex things by combining information from different sources, like images, text, and audio. By using the strengths of each…

Low-dimensional materials have attractive properties that drive intense efforts for novel materials discovery. However, experiments are tedious for systematic discovery, and present computational methods are often tuned to two-dimensional…

A computational framework that leverages data from self-consistent field theory simulations with deep learning to accelerate the exploration of parameter space for block copolymers is presented. This is a substantial two-dimensional…