相关论文: Transfer Learning for Multi-material Classificatio…

Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Synthesis of advanced inorganic materials with minimum number of trials is of paramount importance towards the acceleration of inorganic materials development. The enormous complexity involved in existing multi-variable synthesis methods…

Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learning has proven effective in compensating for the lack in…

Intercalation of two dimensional materials, particularly transition metal dichalcogenides, is a noninvasive way to modify electronic, optical and structural properties of these materials. However, research of these atomic-scale phenomena…

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…

The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…

Machine learning offers an unprecedented perspective for the problem of classifying phases in condensed matter physics. We employ neural-network machine learning techniques to distinguish finite-temperature phases of the strongly correlated…

The simulation of nanophotonic structures relies on electromagnetic solvers, which play a crucial role in understanding their behavior. However, these solvers often come with a significant computational cost, making their application in…

At the few-atom-thick limit, transition metal dichalcogenides (TMDs) exhibit a host of attractive electronic optical, and structural properties. The possibility to pattern these properties has a great impact on applied and fundamental…

While multimodal fusion has been extensively studied in Multimodal Sentiment Analysis (MSA), the role of fusion depth and multimodal capacity allocation remains underexplored. In this work, we position fusion depth, scalability, and…

Owing to its high scalability and computational efficiency, machine learning methods have been increasingly integrated into various scientific research domains, including ab initio-based materials design. It has been demonstrated that, by…

Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…

Through this project, we researched on transfer learning methods and their applications on real world problems. By implementing and modifying various methods in transfer learning for our problem, we obtained an insight in the advantages and…

Semiconductor research has shifted towards exploring two-dimensional (2D) materials as candidates for next-generation electronic devices due to the limitations of existing silicon technology. Transition Metal Dichalcogenides (TMDCs) stand…

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…

Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's…

Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce…

Two-dimensional (2D) materials like transition metal dichalcogenides (TMD) have proved to be serious candidates to replace silicon in several technologies with enhanced performances. In this respect, the two remaining challenges are the…