相关论文: Transfer Learning in Materials Informatics: struct…

Transfer learning where the behavior of extracting transferable knowledge from the source domain(s) and reusing this knowledge to target domain has become a research area of great interest in the field of artificial intelligence.…

Direct prediction of material properties from microstructures through statistical models has shown to be a potential approach to accelerating computational material design with large design spaces. However, statistical modeling of highly…

Modern deep transfer learning approaches have mainly focused on learning generic feature vectors from one task that are transferable to other tasks, such as word embeddings in language and pretrained convolutional features in vision.…

Structural condition identification based on monitoring data is important for automatic civil infrastructure asset management. Nevertheless, the monitoring data is almost always insufficient, because the real-time monitoring data of a…

We propose a transfer deep learning (TDL) framework that can transfer the knowledge obtained from a single-modal neural network to a network with a different modality. Specifically, we show that we can leverage speech data to fine-tune the…

Developing machine learning-based interatomic potentials from ab-initio electronic structure methods remains a challenging task for computational chemistry and materials science. This work studies the capability of transfer learning, in…

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…

Despite increasing focus on data publication and discovery in materials science and related fields, the global view of materials data is highly sparse. This sparsity encourages training models on the union of multiple datasets, but simple…

Recent advancements in machine learning have showcased its potential to significantly accelerate the discovery of new materials. Central to this progress is the development of rapidly computable property predictors, enabling the…

Applications of machine learning techniques in materials science are often based on two key ingredients, a set of empirical descriptors and a database of a particular material property of interest. The advent of graph neural networks, such…

Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…

Large Language Models (LLMs) have achieved impressive performance across diverse tasks but continue to struggle with learning transitive relations, a cornerstone for complex planning. To address this issue, we investigate the Multi-Token…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

Predicting material properties has always been a challenging task in materials science. With the emergence of machine learning methodologies, new avenues have opened up. In this study, we build upon our recently developed Graph Neural…

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and materials discovery. Self-supervised pretraining of transformer models requires large-scale…

We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…

We present a scalable machine learning (ML) framework for predicting intensive properties and particularly classifying phases of many-body systems. Scalability and transferability are central to the unprecedented computational efficiency of…

Machine learning has revolutionized materials discovery, but data scarcity remains a critical bottleneck for complex functional properties. As emerging systems, two-dimensional (2D) materials possess limited overall data volumes. Evaluating…

Many problems in science and engineering require making predictions based on few observations. To build a robust predictive model, these sparse data may need to be augmented with simulated data, especially when the design space is…

Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…