相关论文: Data-Driven Materials Discovery and Synthesis usin…

A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance…

Artificial intelligence (AI) provides many opportunities to improve private and public life. Discovering patterns and structures in large troves of data in an automated manner is a core component of data science, and currently drives…

A framework previously introduced in [3] for solving a sequence of stochastic optimization problems with bounded changes in the minimizers is extended and applied to machine learning problems such as regression and classification. The…

Large language models are increasingly applied to materials science, yet fundamental questions remain about their reliability and knowledge encoding. Evaluating 25 LLMs across four materials science tasks -- over 200 base and fine-tuned…

Machine learning (ML) accelerates the exploration of material properties and their links to the structure of the underlying molecules. In previous work [J. Shi, M. J. Quevillon, P. H. A. Valen\c{c}a, and J. K. Whitmer, \textit{ACS Appl.…

Studying materials informatics from a data mining perspective can be beneficial for manufacturing and other industrial engineering applications. Predictive data mining technique and machine learning algorithm are combined to design a…

Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or be…

Machine learning (ML) has become a standard tool for the exploration of chemical space. Much of the performance of such models depends on the chosen database for a given task. Here, this aspect is investigated for "chemical tasks" including…

Data-driven algorithm selection is a powerful approach for choosing effective heuristics for computational problems. It operates by evaluating a set of candidate algorithms on a collection of representative training instances and selecting…

This paper addresses the challenges of efficiently fine-tuning large language models (LLMs) by exploring data efficiency and hyperparameter optimization. We investigate the minimum data required for effective fine-tuning and propose a novel…

Large language models (LLMs) rely on pretraining on massive and heterogeneous corpora, where training data composition has a decisive impact on training efficiency and downstream generalization under realistic compute and data budget…

This article carries out a large dimensional analysis of standard regularized discriminant analysis classifiers designed on the assumption that data arise from a Gaussian mixture model with different means and covariances. The analysis…

An increasing number of publications present the joint application of Design of Experiments (DOE) and machine learning (ML) as a methodology to collect and analyze data on a specific industrial phenomenon. However, the literature shows that…

As microstructure property models improve, additional information from crystallographic degrees of freedom and grain boundary networks (GBNs) can be included in microstructure design problems. However, the high dimensional nature of…

As deep learning methodologies have developed, it has been generally agreed that increasing neural network size improves model quality. However, this is at the expense of memory and compute requirements, which also need to be increased.…

The training of molecular models of quantum mechanical properties based on statistical machine learning requires large datasets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of…

Machine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task, typically starting from (relatively) small…

Embedding techniques have become essential components of large databases in the deep learning era. By encoding discrete entities, such as words, items, or graph nodes, into continuous vector spaces, embeddings facilitate more efficient…

As the online learning landscape evolves, the need for personalization is increasingly evident. Although educational resources are burgeoning, educators face challenges selecting materials that both align with intended learning outcomes and…

Material selection plays a pivotal role in many industries, from manufacturing to construction. Material selection is usually carried out after several cycles of conceptual design, during which designers iteratively refine the design…