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The vector quantization is a widely used method to map continuous representation to discrete space and has important application in tokenization for generative mode, bottlenecking information and many other tasks in machine learning. Vector…

In molecular research, the modelling and analysis of molecules through simulation is an important part that has a direct influence on medical development, material science and drug discovery. The processing power required to design protein…

Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…

Variational autoencoders (VAE) represent a popular, flexible form of deep generative model that can be stochastically fit to samples from a given random process using an information-theoretic variational bound on the true underlying…

Vector quantization (VQ) is a technique to deterministically learn features with discrete codebook representations. It is commonly performed with a variational autoencoding model, VQ-VAE, which can be further extended to hierarchical…

In recent years, machine learning and deep learning have driven advances in domains such as image classification, speech recognition, and anomaly detection by leveraging multi-layer neural networks to model complex data. Simultaneously,…

Variational autoencoder (VAE) is a popular method for drug discovery and there had been a great deal of architectures and pipelines proposed to improve its performance. But the VAE model itself suffers from deficiencies such as poor…

In recent years, the field of machine learning has made phenomenal progress in the pursuit of simulating real-world data generation processes. One notable example of such success is the variational autoencoder (VAE). In this work, with a…

We present the enhanced feature quantum autoencoder, or EF-QAE, a variational quantum algorithm capable of compressing quantum states of different models with higher fidelity. The key idea of the algorithm is to define a parameterized…

We propose a quantum implicit neural representation (QINR)-based autoencoder (AE) and variational autoencoder (VAE) for image reconstruction and generation tasks. Our purpose is to demonstrate that the QINR in VAEs and AEs can transform…

Variational Auto-Encoder (VAE) has been widely applied as a fundamental generative model in machine learning. For complex samples like imagery objects or scenes, however, VAE suffers from the dimensional dilemma between reconstruction…

Deep generative models have been praised for their ability to learn smooth latent representation of images, text, and audio, which can then be used to generate new, plausible data. However, current generative models are unable to work with…

Given the complex geometry of white matter streamlines, Autoencoders have been proposed as a dimension-reduction tool to simplify the analysis streamlines in a low-dimensional latent spaces. However, despite these recent successes, the…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Simultaneously optimizing molecules against multiple therapeutic targets remains a profound challenge in drug discovery, particularly due to sparse rewards and conflicting design constraints. We propose a structured active learning (AL)…

Deep generative models have been accelerating the inverse design process in material and drug design. Unlike their counterpart property predictors in typical molecular design frameworks, generative molecular design models have seen fewer…

Hybrid quantum-classical machine learning offers a path to leverage noisy intermediate-scale quantum (NISQ) devices for drug discovery, but optimal model architectures remain unclear. We systematically optimize the quantum-classical bridge…

Variational autoencoder (VAE) is a popular method for drug discovery and various architectures and pipelines have been proposed to improve its performance. However, VAE approaches are known to suffer from poor manifold recovery when the…

As big spatial data becomes increasingly prevalent, classical spatiotemporal (ST) methods often do not scale well. While methods have been developed to account for high-dimensional spatial objects, the setting where there are exceedingly…

Variational AutoEncoders (VAEs) are powerful generative models that merge elements from statistics and information theory with the flexibility offered by deep neural networks to efficiently solve the generation problem for high dimensional…