相关论文: A Density Functional Tight Binding Layer for Deep …

Deep neural networks trained with Empirical Risk Minimization (ERM) perform well when both training and test data come from the same domain, but they often fail to generalize to out-of-distribution samples. In image classification, these…

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…

The design and analysis of communication systems typically rely on the development of mathematical models that describe the underlying communication channel, which dictates the relationship between the transmitted and the received signals.…

Realizing large materials models has emerged as a critical endeavor for materials research in the new era of artificial intelligence, but how to achieve this fantastic and challenging objective remains elusive. Here, we propose a feasible…

With the rapid development of science and technology, the problem of energy load monitoring and decomposition of electrical equipment has been receiving widespread attention from academia and industry. For the purpose of improving the…

MOTIVATION: Proteins fold into complex structures that are crucial for their biological functions. Experimental determination of protein structures is costly and therefore limited to a small fraction of all known proteins. Hence, different…

Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the…

Knowledge tracing allows Intelligent Tutoring Systems to infer which topics or skills a student has mastered, thus adjusting curriculum accordingly. Deep Learning based models like Deep Knowledge Tracing (DKT) and Dynamic Key-Value Memory…

Identification of drug-target interactions (DTIs) plays a key role in drug discovery. The high cost and labor-intensive nature of in vitro and in vivo experiments have highlighted the importance of in silico-based DTI prediction approaches.…

The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…

We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…

Recently, deep neural network (DNN)-based drug-target interaction (DTI) models were highlighted for their high accuracy with affordable computational costs. Yet, the models' insufficient generalization remains a challenging problem in the…

Deep learning is also known as hierarchical learning, where the learner _learns_ to represent a complicated target function by decomposing it into a sequence of simpler functions to reduce sample and time complexity. This paper formally…

Deep learning models like Transformers and Convolutional Neural Networks (CNNs) have revolutionized various domains, but their parameter-intensive nature hampers deployment in resource-constrained settings. In this paper, we introduce a…

Deep learning (DL) is one of the fastest growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and…

Density Functional Theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials through first-principles quantum-mechanical (QM) calculations.…

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum…

Deep learning has been used in many areas, such as feature detections in images and the game of go. This paper presents a study that attempts to use the deep learning method to predict turbomachinery performance. Three different deep neural…

Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks,…

Machine learning has been widely verified and applied in chemoinformatics, and have achieved outstanding results in the prediction, modification, and optimization of luminescence, magnetism, and electrode materials. Here, we propose a…