相关论文: Infusing Theory into Deep Learning for Interpretab…

Continual learning (CL) has been a critical topic in contemporary deep neural network applications, where higher levels of both forward and backward transfer are desirable for an effective CL performance. Existing CL strategies primarily…

This study presents a physics-informed neural network (PINN) framework for reactive transport modeling for simulating fast bimolecular reactions in porous media. Accurate characterization of chemical interactions and product formation in…

Accurate prediction of molecular properties in complex chemical systems is crucial for accelerating material discovery and chemical innovation. However, current computational methods often struggle to capture the intricate compositional…

The integration of machine learning (ML) into chemistry offers transformative potential in the design of molecules with targeted properties. However, the focus has often been on creating highly efficient predictive models, sometimes at the…

Deep Neural Networks (DNNs) have advanced applications in domains such as healthcare, autonomous systems, and scene understanding, yet the internal semantics of their hidden neurons remain poorly understood. Prior work introduced a Concept…

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…

We develop a deep neural network (DNN) that accounts for the phase behaviors of polymer-containing liquid mixtures. The key component in the DNN consists of a theory-embedded layer that captures the characteristic features of the phase…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Electronic structure theory calculations offer an understanding of matter at the quantum level, complementing experimental studies in materials science and chemistry. One of the most widely used methods, density functional theory (DFT),…

Endowing robots with the human ability to learn a growing set of skills over the course of a lifetime as opposed to mastering single tasks is an open problem in robot learning. While multi-task learning approaches have been proposed to…

Scientific machine learning (SciML) represents a significant advancement in integrating machine learning (ML) with scientific methodologies. At the forefront of this development are Physics-Informed Neural Networks (PINNs), which offer a…

Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and properties. However, with only unrelaxed structures provided as…

Fast and accurate simulation of complex chemical systems in environments such as solutions is a long standing challenge in theoretical chemistry. In recent years, machine learning has extended the boundaries of quantum chemistry by…

The calculation of reactive properties is a challenging task in chemical reaction discovery. Machine learning (ML) methods play an important role in accelerating electronic structure predictions of activation energies and reaction…

Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…

The application of deep neural networks (DNNs) holds considerable promise as a substitute for the direct integration of chemical source terms in combustion simulations. However, challenges persist in ensuring high precision and…

Networks are ubiquitous structure that describes complex relationships between different entities in the real world. As a critical component of prediction task over nodes in networks, learning the feature representation of nodes has become…

The ability to explain decisions made by machine learning models remains one of the most significant hurdles towards widespread adoption of AI in highly sensitive areas such as medicine, cybersecurity or autonomous driving. Great interest…

Deep learning has been extensively employed as a powerful function approximator for modeling physics-based problems described by partial differential equations (PDEs). Despite their popularity, standard deep learning models often demand…

Large-scale atomistic simulations of materials heavily rely on interatomic potentials, which predict the system energy and atomic forces. One of the recent developments in the field is constructing interatomic potentials by machine-learning…