相关论文: KiNet: A Deep Neural Network Representation of Che…

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep…

We introduce KiNetX, a fully automated meta-algorithm for the kinetic analysis of complex chemical reaction networks derived from semi-accurate but efficient electronic structure calculations. It is designed to (i) accelerate the automated…

Developing efficient and accurate algorithms for chemistry integration is a challenging task due to its strong stiffness and high dimensionality. The current work presents a deep learning-based numerical method called DeepCombustion0.0 to…

Predicting the degradation processes of molecules over long timescales is a key aspect of industrial materials design. However, it is made computationally challenging by the need to construct large networks of chemical reactions that are…

Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be…

The robotic systems continuously interact with complex dynamical systems in the physical world. Reliable predictions of spatiotemporal evolution of these dynamical systems, with limited knowledge of system dynamics, are crucial for…

Solving for detailed chemical kinetics remains one of the major bottlenecks for computational fluid dynamics simulations of reacting flows using a finite-rate-chemistry approach. This has motivated the use of fully connected artificial…

We consider using deep neural networks to solve time-dependent partial differential equations (PDEs), where multi-scale processing is crucial for modeling complex, time-evolving dynamics. While the U-Net architecture with skip connections…

Despite the widely recognized success of residual connections in modern neural networks, their design principles remain largely heuristic. This paper introduces KITINet (Kinetics Theory Inspired Network), a novel architecture that…

Dynamical models estimate and predict the temporal evolution of physical systems. State Space Models (SSMs) in particular represent the system dynamics with many desirable properties, such as being able to model uncertainty in both the…

Object-centric representation is an essential abstraction for forward prediction. Most existing forward models learn this representation through extensive supervision (e.g., object class and bounding box) although such ground-truth…

Chemical kinetics and reaction engineering consists of the phenomenological framework for the disentanglement of reaction mechanisms, optimization of reaction performance and the rational design of chemical processes. Here, we utilize…

Knowledge distillation (KD) is a popular method for reducing the computational overhead of deep network inference, in which the output of a teacher model is used to train a smaller, faster student model. Hint training (i.e., FitNets)…

This paper presents an innovative deep learning pipeline which estimates the relative pose of a spacecraft by incorporating the temporal information from a rendezvous sequence. It leverages the performance of long short-term memory (LSTM)…

This work explores the application of deep operator learning principles to a problem in statistical physics. Specifically, we consider the linear kinetic equation, consisting of a differential advection operator and an integral collision…

Efficient deployment of deep neural networks on resource-constrained devices demands advanced compression techniques that preserve accuracy and interoperability. This paper proposes a machine learning framework that augments Knowledge…

Autonomous driving has received a lot of attention in the automotive industry and is often seen as the future of transportation. Passenger vehicles equipped with a wide array of sensors (e.g., cameras, front-facing radars, LiDARs, and IMUs)…

Deep image registration has demonstrated exceptional accuracy and fast inference. Recent advances have adopted either multiple cascades or pyramid architectures to estimate dense deformation fields in a coarse-to-fine manner. However, due…

Predicting the evolution of systems that exhibit spatio-temporal dynamics in response to external stimuli is a key enabling technology fostering scientific innovation. Traditional equations-based approaches leverage first principles to…

High-fidelity quantum dynamics emulators can be used to predict the time evolution of complex physical systems. Here, we introduce an efficient training framework for constructing machine learning-based emulators. Our approach is based on…