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Design of new drug compounds with target properties is a key area of research in generative modeling. We present a small drug molecule design pipeline based on graph-generative models and a comparison study of two state-of-the-art graph…

Machine Learning · Computer Science 2021-02-10 Logan Ward , Jenna A. Bilbrey , Sutanay Choudhury , Neeraj Kumar , Ganesh Sivaraman

Classical autoencoders are neural networks that can learn efficient low dimensional representations of data in higher dimensional space. The task of an autoencoder is, given an input $x$, is to map $x$ to a lower dimensional point $y$ such…

Quantum Physics · Physics 2017-12-25 Jonathan Romero , Jonathan P. Olson , Alan Aspuru-Guzik

The surrogate loss of variational autoencoders (VAEs) poses various challenges to their training, inducing the imbalance between task fitting and representation inference. To avert this, the existing strategies for VAEs focus on adjusting…

Neural and Evolutionary Computing · Computer Science 2024-04-02 Zhangkai Wu , Longbing Cao , Lei Qi

Discrete latent bottlenecks in variational autoencoders (VAEs) offer high bit efficiency and can be modeled with autoregressive discrete distributions, enabling parameter-efficient multimodal search with transformers. However, discrete…

Machine Learning · Computer Science 2026-02-12 Michael Drolet , Firas Al-Hafez , Aditya Bhatt , Jan Peters , Oleg Arenz

Classical autoencoders are widely used to learn features of input data. To improve the feature learning, classical masked autoencoders extend classical autoencoders to learn the features of the original input sample in the presence of…

Quantum Physics · Physics 2026-05-01 Emma Andrews , Prabhat Mishra

We propose an approach to generative quantum machine learning that overcomes the fundamental scaling issues of variational quantum circuits. The core idea is to use a class of generative models based on instantaneous quantum polynomial…

Quantum Physics · Physics 2026-02-09 Erik Recio-Armengol , Shahnawaz Ahmed , Joseph Bowles

Learning latent representations that are simultaneously expressive, geometrically well-structured, and reliably calibrated remains a central challenge for Variational Autoencoders (VAEs). Standard VAEs typically assume a diagonal Gaussian…

Machine Learning · Computer Science 2025-12-02 Mehmet Can Yavuz

Learning a generative model from partial data (data with missingness) is a challenging area of machine learning research. We study a specific implementation of the Auto-Encoding Variational Bayes (AEVB) algorithm, named in this paper as a…

Machine Learning · Computer Science 2021-01-05 Amir Zadeh , Yao-Chong Lim , Paul Pu Liang , Louis-Philippe Morency

A new method for learning variational autoencoders (VAEs) is developed, based on Stein variational gradient descent. A key advantage of this approach is that one need not make parametric assumptions about the form of the encoder…

Machine Learning · Computer Science 2017-11-20 Yunchen Pu , Zhe Gan , Ricardo Henao , Chunyuan Li , Shaobo Han , Lawrence Carin

Deep learning has significantly advanced and accelerated de novo molecular generation. Generative networks, namely Variational Autoencoders (VAEs) can not only randomly generate new molecules, but also alter molecular structures to optimize…

Biomolecules · Quantitative Biology 2022-05-04 Ryan J Richards , Austen M Groener

In this work, we introduce the Quantum Adaptive Excitation Network (QAE-Net), a hybrid quantum-classical framework designed to enhance channel attention mechanisms in Convolutional Neural Networks (CNNs). QAE-Net replaces the classical…

Quantum Physics · Physics 2025-07-16 Yu-Chao Hsu , Kuan-Cheng Chen , Tai-Yue Li , Nan-Yow Chen

Variational quantum algorithms (VQAs) utilize a hybrid quantum-classical architecture to recast problems of high-dimensional linear algebra as ones of stochastic optimization. Despite the promise of leveraging near- to intermediate-term…

Quantum Physics · Physics 2022-11-08 Oliver Knitter , James Stokes , Shravan Veerapaneni

In the noisy-intermediate-scale-quantum era, Variational Quantum Eigensolver (VQE) is a promising method to study ground state properties in quantum chemistry, materials science, and condensed physics. However, general quantum eigensolvers…

Quantum Physics · Physics 2023-09-27 Yusen Wu , Zigeng Huang , Jinzhao Sun , Xiao Yuan , Jingbo B. Wang , Dingshun Lv

Designing effective quantum circuits remains a central challenge in quantum computing, as circuit structure strongly influences expressivity, trainability, and hardware feasibility. Current approaches, whether using manually designed…

Neural and Evolutionary Computing · Computer Science 2026-02-04 Devroop Kar , Daniel Krutz , Travis Desell

Although variational autoencoders (VAEs) represent a widely influential deep generative model, many aspects of the underlying energy function remain poorly understood. In particular, it is commonly believed that Gaussian encoder/decoder…

Machine Learning · Computer Science 2019-10-31 Bin Dai , David Wipf

We propose a divide-and-conquer method for the quantum-classical hybrid algorithm to solve larger problems with small-scale quantum computers. Specifically, we concatenate a variational quantum eigensolver (VQE) with a reduction in the…

Quantum Physics · Physics 2022-01-26 Keisuke Fujii , Kaoru Mizuta , Hiroshi Ueda , Kosuke Mitarai , Wataru Mizukami , Yuya O. Nakagawa

Variational autoencoders (VAEs) are one class of generative probabilistic latent-variable models designed for inference based on known data. We develop three variations on VAEs by introducing a second parameterized encoder/decoder pair and,…

Machine Learning · Computer Science 2023-04-06 R. I. Cukier

Ambiguity is inevitable in medical images, which often results in different image interpretations (e.g. object boundaries or segmentation maps) from different human experts. Thus, a model that learns the ambiguity and outputs a probability…

Computer Vision and Pattern Recognition · Computer Science 2020-10-22 Linchen Qian , Jiasong Chen , Timur Urakov , Weiyong Gu , Liang Liang

Disentangled representation learning aims to learn low-dimensional representations where each dimension corresponds to an underlying generative factor. While the Variational Auto-Encoder (VAE) is widely used for this purpose, most existing…

Machine Learning · Computer Science 2024-12-31 Di Fan , Yannian Kou , Chuanhou Gao

Variational Autoencoders (VAEs) are well-established as a principled approach to probabilistic unsupervised learning with neural networks. Typically, an encoder network defines the parameters of a Gaussian distributed latent space from…

Machine Learning · Computer Science 2025-05-16 Alan Jeffares , Liyuan Liu