相关论文: Advancing Extrapolative Predictions of Material Pr…

Stochastic microstructure reconstruction has become an indispensable part of computational materials science, but ongoing developments are specific to particular material systems. In this paper, we address this generality problem by…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

Machine learning systems, especially with overparameterized deep neural networks, can generalize to novel test instances drawn from the same distribution as the training data. However, they fare poorly when evaluated on out-of-support test…

Currently, the growth of material data from experiments and simulations is expanding beyond processable amounts. This makes the development of new data-driven methods for the discovery of patterns among multiple lengthscales and time-scales…

Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…

Material extrusion is one of the most commonly used approaches within the additive manufacturing processes available. Despite its popularity and related technical advancements, process reliability and quality assurance remain only partially…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

Predictive modelling represents an emerging field that combines existing and novel methodologies aimed to rapidly understand physical mechanisms and concurrently develop new materials, processes and structures. In the current study,…

Many modern-day applications require the development of new materials with specific properties. In particular, the design of new glass compositions is of great industrial interest. Current machine learning methods for learning the…

As data-driven methods rise in popularity in materials science applications, a key question is how these machine learning models can be used to understand microstructure. Given the importance of process-structure-property relations…

In this paper, we investigate the extrapolation capabilities of implicit deep learning models in handling unobserved data, where traditional deep neural networks may falter. Implicit models, distinguished by their adaptability in layer…

For applications in chemistry and physics, machine learning (ML) is generally used to solve one of three problems: interpolation, classification or clustering. These problems use information about physical systems in a certain range of…

Machine Learning Potentials (MLPs) can enable simulations of ab initio accuracy at orders of magnitude lower computational cost. However, their effectiveness hinges on the availability of considerable datasets to ensure robust…

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…

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…

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…

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…

Meta-learning, or learning-to-learn, seeks to design algorithms that can utilize previous experience to rapidly learn new skills or adapt to new environments. Representation learning -- a key tool for performing meta-learning -- learns a…

Data-driven models are central to scientific discovery. In efforts to achieve state-of-the-art model accuracy, researchers are employing increasingly complex machine learning algorithms that often outperform simple regressions in…

Learning is a process which can update decision rules, based on past experience, such that future performance improves. Traditionally, machine learning is often evaluated under the assumption that the future will be identical to the past in…