相关论文: Simultaneous Learning of Several Materials Propert…

Multi-task learning is a type of transfer learning that trains multiple tasks simultaneously and leverages the shared information between related tasks to improve the generalization performance. However, missing features in the input matrix…

The predictive capabilities of machine learning (ML) models used in materials discovery are typically measured using simple statistics such as the root-mean-square error (RMSE) or the coefficient of determination ($r^2$) between…

As an important and challenging problem in computer vision and graphics, keypoint-based object tracking is typically formulated in a spatio-temporal statistical learning framework. However, most existing keypoint trackers are incapable of…

Molecule optimization is a fundamental task for accelerating drug discovery, with the goal of generating new valid molecules that maximize multiple drug properties while maintaining similarity to the input molecule. Existing generative…

A learning task, understood as the problem of fitting a parametric model from supervised data, fundamentally requires the dataset to be large enough to be representative of the underlying distribution of the source. When data is limited,…

Data driven materials discovery and optimization requires databases that are error free and experimentally verified. Performing material measurements are time-consuming and often restricted by the fact that material sample preparations are…

In condensed matter physics and materials science, predicting material properties necessitates understanding intricate many-body interactions. Conventional methods such as density functional theory (DFT) and molecular dynamics (MD) often…

The integration of machine learning techniques in materials discovery has become prominent in materials science research and has been accompanied by an increasing trend towards open-source data and tools to propel the field. Despite the…

Symbolic regression (SR) is a powerful machine learning approach that searches for both the structure and parameters of algebraic models, offering interpretable and compact representations of complex data. Unlike traditional regression…

In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…

The mechanical properties of complex concentrated alloys (CCAs) depend on their forming phases and corresponding structures, the prediction of the phase formation for a given CCA is essential to its discovery and applications. 541 sample…

Understanding and predicting the emergence of novel materials is a fundamental challenge in condensed matter physics, materials science and technology. With the rapid growth of materials databases in both size and reliability, the challenge…

In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, an all-round framework is presented which…

Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are increasingly tabulated in open databases. The OPTIMADE API is a…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

The advent of material databases provides an unprecedented opportunity to uncover predictive descriptors for emergent material properties from vast data space. However, common reliance on high-throughput ab initio data necessarily inherits…

Establishing a data-driven pipeline for the discovery of novel materials requires the engineering of material features that can be feasibly calculated and can be applied to predict a material's target properties. Here we propose a new class…

Species distribution models (SDMs) are widely used to predict species' geographic distributions, serving as critical tools for ecological research and conservation planning. Typically, SDMs relate species occurrences to environmental…

We propose a novel, fully nonparametric approach for the multi-task learning, the Multi-task Highly Adaptive Lasso (MT-HAL). MT-HAL simultaneously learns features, samples and task associations important for the common model, while imposing…

Inferring predictive maps between multiple input and multiple output variables or tasks has innumerable applications in data science. Multi-task learning attempts to learn the maps to several output tasks simultaneously with information…