相关论文: Simultaneous Learning of Several Materials Propert…

Advanced microscopy and/or spectroscopy tools play indispensable role in nanoscience and nanotechnology research, as it provides rich information about the growth mechanism, chemical compositions, crystallography, and other important…

Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions within both Si and SiO$_2$ without the use of \textit{ab…

Many machine learning algorithms can be interpreted as procedures for estimating functions defined on the data distribution. In this paper we present a conceptual framework that formulates a wide range of learning problems as variational…

Prediction of material property is a key problem because of its significance to material design and screening. We present a brand-new and general machine learning method for material property prediction. As a representative example, polymer…

We propose an sparse Bayesian learning (SBL)-based method that leverages group sparsity and multiple parameterized dictionaries to detect the relevant dictionary entries and estimate their continuous parameters by combining data from…

In silico screening uses predictive models to select a batch of compounds with favorable properties from a library for experimental validation. Unlike conventional learning paradigms, success in this context is measured by the performance…

Object tracking is one of the fundamental problems in visual recognition tasks and has achieved significant improvements in recent years. The achievements often come with the price of enormous hardware consumption and expensive labor effort…

Target-oriented discovery under limited evaluation budgets requires making reliable progress in high-dimensional, heterogeneous design spaces where each new measurement is costly, whether experimental or high-fidelity simulation. We present…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

Machine learning can accelerate materials discovery. Models perform impressively on many benchmarks. However, strong benchmark performance does not imply that a model learned chemistry. I test a concrete alternative hypothesis: that…

When designing materials to optimize certain properties, there are often many possible configurations of designs that need to be explored. For example, the materials' composition of elements will affect properties such as strength or…

Dictionary learning is a challenge topic in many image processing areas. The basic goal is to learn a sparse representation from an overcomplete basis set. Due to combining the advantages of generic multiscale representations with learning…

While model selection is a well-studied topic in parametric and nonparametric regression or density estimation, selection of possibly high-dimensional nuisance parameters in semiparametric problems is far less developed. In this paper, we…

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of…

Self-training allows a network to learn from the predictions of a more complicated model, thus often requires well-trained teacher models and mixture of teacher-student data while multi-task learning jointly optimizes different targets to…

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…

Multi-task learning (MTL) in materials science relies on the assumption that physically related properties share learnable representations. We challenge this assumption using a 54,028-sample metal alloy dataset exhibiting extreme task-level…

Multi-task learning (MTL) aims to improve generalization performance by learning multiple related tasks simultaneously. While sometimes the underlying task relationship structure is known, often the structure needs to be estimated from data…

Procedural material models have been gaining traction in many applications thanks to their flexibility, compactness, and easy editability. We explore the inverse rendering problem of procedural material parameter estimation from…

Diffusion models are increasingly used as powerful conditional generators, yet real deployments often involve multiple target distributions arising from different tasks, e.g., diverse prompt domains in text-to-image generation, or multiple…