相关论文: Machine Learning Materials Properties with Accurat…

Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…

In this big data era, the use of large dataset in conjunction with machine learning (ML) has been increasingly popular in both industry and academia. In recent times, the field of materials science is also undergoing a big data revolution,…

Porosity has been identified as the key indicator of the durability properties of concrete exposed to aggressive environments. This paper applies ensemble learning to predict porosity of high-performance concrete containing supplementary…

Floods are among the most destructive natural disasters, which are highly complex to model. The research on the advancement of flood prediction models contributed to risk reduction, policy suggestion, minimization of the loss of human life,…

Technologies that function at room temperature often require magnets with a high Curie temperature, $T_\mathrm{C}$, and can be improved with better materials. Discovering magnetic materials with a substantial $T_\mathrm{C}$ is challenging…

We explore the application of computer vision and machine learning (ML) techniques to predict material properties (e.g. compressive strength) based on SEM images. We show that it's possible to train ML models to predict materials…

Accurate and computationally-viable representations of clouds and turbulence are a long-standing challenge for climate model development. Traditional parameterizations that crudely but efficiently approximate these processes are a leading…

Machine learning (ML) has become a commodity in our every-day lives. We routinely ask ML empowered smartphones to suggest lovely food places or to guide us through a strange place. ML methods have also become standard tools in many fields…

The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning…

Most machine learning techniques are based upon statistical learning theory, often simplified for the sake of computing speed. This paper is focused on the uncertainty aspect of mathematical modeling in machine learning. Regression analysis…

In the context of industrially mass-manufactured products, quality management is based on physically inspecting a small sample from a large batch and reasoning about the batch's quality conformance. When complementing physical inspections…

In this paper, we propose a method to perform empirical analysis of the loss landscape of machine learning (ML) models. The method is applied to two ML models for scientific sensing, which necessitates quantization to be deployed and are…

In a changing climate, sustainable agriculture is essential for food security and environmental health. However, it is challenging to understand the complex interactions among its biophysical, social, and economic components. Predictive…

Geoenergy projects (CO2 storage, geothermal, subsurface H2 generation/storage, critical minerals from subsurface fluids, or nuclear waste disposal) increasingly follow a petroleum-style funnel from screening and appraisal to operations,…

Interatomic potential models based on machine learning (ML) are rapidly developing as tools for materials simulations. However, because of their flexibility, they require large fitting databases that are normally created with substantial…

Molecular Property Prediction (MPP) is a fundamental problem in drug discovery that has recently attracted growing attention. Large Language Models (LLMs), known for their impressive proficiency across domains, show promise as generalist…

Propelled partly by the Materials Genome Initiative, and partly by the algorithmic developments and the resounding successes of data-driven efforts in other domains, informatics strategies are beginning to take shape within materials…

Proposing new materials by atom substitution based on periodic table similarity is a conventional strategy of searching for materials with desired property. We introduce a machine learning frame work that promotes this paradigm to be…

Our goal is to improve reliability of Machine Learning (ML) systems deployed in the wild. ML models perform exceedingly well when test examples are similar to train examples. However, real-world applications are required to perform on any…

Complex numerical weather prediction models incorporate a variety of physical processes, each described by multiple alternative physical schemes with specific parameters. The selection of the physical schemes and the choice of the…