相关论文: MolQAE: Quantum Autoencoder for Molecular Represen…

Quantitative imaging methods, such as magnetic resonance fingerprinting (MRF), aim to extract interpretable pathology biomarkers by estimating biophysical tissue parameters from signal evolutions. However, the pattern-matching algorithms or…

Automated computational analysis of the vast chemical space is critical for numerous fields of research such as drug discovery and material science. Representation learning techniques have recently been employed with the primary objective…

Molecular generative models often assume meaningful latent geometry, but apparent property predictability can reflect sequence-level shortcuts rather than chemical organization. We study this issue in an unsupervised autoregressive…

Quantum reservoir computing exploits fixed quantum dynamics and a trainable linear readout to process temporal data, yet reversing the transformation -- reconstructing the input from the reservoir output -- has been considered intractable…

Variational autoencoders (VAEs) are fundamental for generative modeling and image reconstruction, yet their performance often struggles to maintain high fidelity in reconstructions. This study introduces a hybrid model, quantum variational…

Quantum machine learning for spin and molecular systems faces critical challenges of scarce labeled data and computationally expensive simulations. To address these limitations, we introduce Hamiltonian-Masked Autoencoding (HMAE), a novel…

Multimodal Variational Autoencoders have emerged as a popular tool to extract effective representations from rich multimodal data. However, such models rely on fusion strategies in latent space that destroy the joint statistical structure…

Molecule generation is to design new molecules with specific chemical properties and further to optimize the desired chemical properties. Following previous work, we encode molecules into continuous vectors in the latent space and then…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

Self-supervised learning (SSL) has recently emerged as a key strategy for building foundation models in remote sensing, where the scarcity of annotated data limits the applicability of fully supervised approaches. In this work, we introduce…

This paper investigates the application of quantum machine learning to End-to-End (E2E) communication systems in wireless fading scenarios. We introduce a novel hybrid quantum-classical autoencoder architecture that combines parameterized…

Interpretable machine learning is rapidly becoming a crucial tool for scientific discovery. Among existing approaches, variational autoencoders (VAEs) have shown promise in extracting the hidden physical features of some input data, with no…

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…

Missing input sequences are common in medical imaging data, posing a challenge for deep learning models reliant on complete input data. In this work, inspired by MultiMAE [2], we develop a masked autoencoder (MAE) paradigm for multi-modal,…

Numerical simulations for engineering applications solve partial differential equations (PDE) to model various physical processes. Traditional PDE solvers are very accurate but computationally costly. On the other hand, Machine Learning…

The increasing efficiency and compactness of deep learning architectures, together with hardware improvements, have enabled the complex and high-dimensional modelling of medical volumetric data at higher resolutions. Recently,…

Molecular generative models must jointly ensure validity, diversity, and property control, yet existing approaches typically trade off among these objectives. We present MOLPAQ, a modular quantum-classical generator that assembles molecules…

With quantum resources a precious commodity, their efficient use is highly desirable. Quantum autoencoders have been proposed as a way to reduce quantum memory requirements. Generally, an autoencoder is a device that uses machine learning…

This paper presents QCommE2E as an open-source simulation framework for end-to-end quantum communication systems, with explicit tutorial emphasis. The primary objective is to develop a comprehensive framework that includes transmitters,…

In order to continuously represent molecules, we propose a generative model in the form of a VAE which is operating on the 2D-graph structure of molecules. A side predictor is employed to prune the latent space and help the decoder in…