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The optimal design of compounds through manipulating properties at the molecular level is often the key to considerable scientific advances and improved process systems performance. This paper highlights key trends, challenges, and…
Manifold-valued data naturally arises in medical imaging. In cognitive neuroscience, for instance, brain connectomes base the analysis of coactivation patterns between different brain regions on the analysis of the correlations of their…
Learning data representations that reflect the customers' creditworthiness can improve marketing campaigns, customer relationship management, data and process management or the credit risk assessment in retail banks. In this research, we…
Recent advances in imaging from celestial objects in astronomy visualized via optical and radio telescopes to atoms and molecules resolved via electron and probe microscopes are generating immense volumes of imaging data, containing…
Multi-modal generative models represent an important family of deep models, whose goal is to facilitate representation learning on data with multiple views or modalities. However, current deep multi-modal models focus on the inference of…
The Kolmogorov-Arnold Network (KAN) has recently gained attention as an alternative to traditional multi-layer perceptrons (MLPs), offering improved accuracy and interpretability by employing learnable activation functions on edges. In this…
Deep neural network (DNN) generally takes thousands of iterations to optimize via gradient descent and thus has a slow convergence. In addition, softmax, as a decision layer, may ignore the distribution information of the data during…
The current focus in Autonomous Experimentation (AE) is on developing robust workflows to conduct the AE effectively. This entails the need for well-defined approaches to guide the AE process, including strategies for hyperparameter tuning…
Variational Autoencoders (VAEs) are powerful generative models capable of learning compact latent representations. However, conventional VAEs often generate relatively blurry images due to their assumption of an isotropic Gaussian latent…
The Deep Material Network (DMN) has emerged as a powerful framework for multiscale materials modeling, enabling efficient and accurate prediction of material behavior across different length scales. Unlike conventional data-driven…
Manifold learning (ML) aims to seek low-dimensional embedding from high-dimensional data. The problem is challenging on real-world datasets, especially with under-sampling data, and we find that previous methods perform poorly in this case.…
Unsupervised representation learning holds the promise of exploiting large amounts of unlabeled data to learn general representations. A promising technique for unsupervised learning is the framework of Variational Auto-encoders (VAEs).…
Representing a manifold of very high-dimensional data with generative models has been shown to be computationally efficient in practice. However, this requires that the data manifold admits a global parameterization. In order to represent…
Non-linear manifold learning enables high-dimensional data analysis, but requires out-of-sample-extension methods to process new data points. In this paper, we propose a manifold learning algorithm based on deep learning to create an…
In this paper, we propose a novel supervised learning method that is called Deep Embedding Kernel (DEK). DEK combines the advantages of deep learning and kernel methods in a unified framework. More specifically, DEK is a learnable kernel…
In the context of classification problems, Deep Learning (DL) approaches represent state of art. Many DL approaches are based on variations of standard multi-layer feed-forward neural networks. These are also referred to as deep networks.…
We introduce a framework that integrates variational autoencoders (VAE) with reinforcement learning (RL) to balance system performance and resource usage in multi-agent systems by dynamically adjusting network structures over time. A key…
Given data, deep generative models, such as variational autoencoders (VAE) and generative adversarial networks (GAN), train a lower dimensional latent representation of the data space. The linear Euclidean geometry of data space pulls back…
Digital twins require computationally-efficient reduced-order models (ROMs) that can accurately describe complex dynamics of physical assets. However, constructing ROMs from noisy high-dimensional data is challenging. In this work, we…
Many machine learning problems involve regressing variables on a non-Euclidean manifold -- e.g. a discrete probability distribution, or the 6D pose of an object. One way to tackle these problems through gradient-based learning is to use a…