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

Transfer learning refers to the process of adapting a model trained on a source task to a target task. While kernel methods are conceptually and computationally simple machine learning models that are competitive on a variety of tasks, it…

Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and…

There has been a growing interest in developing multimodal machine translation (MMT) systems that enhance neural machine translation (NMT) with visual knowledge. This problem setup involves using images as auxiliary information during…

Machine learning (ML) models have emerged as powerful tools for accelerating materials discovery and design by enabling accurate predictions of properties from compositional and structural data. These capabilities are vital for developing…

Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…

Ionic liquids (ILs) have emerged as versatile replacements for traditional solvents because their physicochemical properties can be precisely tailored to various applications. However, accurately predicting key thermophysical properties…

Reprogrammable mechanical metamaterials, composed of a lattice of discretely adaptive elements, are emerging as a promising platform for mechanical intelligence. To operate in unknown environments, such structures must go beyond passive…

The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…

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…

Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…

Prompt learning methods have significantly extended the transferability of pre-trained Vision-Language Models (VLMs) like CLIP for various downstream tasks. These methods adopt handcraft templates or learnable vectors to provide text or…

Machine learning promises to accelerate the material discovery by enabling high-throughput prediction of desirable macro-properties from atomic-level descriptors or structures. However, the limited data available about precise values of…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a plethora of models have been constructed and trained on…

Transfer learning has emerged as a powerful methodology for adapting pre-trained deep neural networks on image recognition tasks to new domains. This process consists of taking a neural network pre-trained on a large feature-rich source…

The ability to transfer knowledge from prior experiences to novel tasks stands as a pivotal capability of intelligent agents, including both humans and computational models. This principle forms the basis of transfer learning, where large…

Graph based molecular representation learning is essential for accurately predicting molecular properties in drug discovery and materials science; however, it faces significant challenges due to the intricate relationships among molecules…

Characterizing materials using electron micrographs is crucial in areas such as semiconductors and quantum materials. Traditional classification methods falter due to the intricatestructures of these micrographs. This study introduces an…

We investigate the extent to which modern, neural language models are susceptible to structural priming, the phenomenon whereby the structure of a sentence makes the same structure more probable in a follow-up sentence. We explore how…

We present a multimodal deep learning (MDL) framework for predicting physical properties of a 10-dimensional acrylic polymer composite material by merging physical attributes and chemical data. Our MDL model comprises four modules,…