English
Related papers

Related papers: Evaluating Effects of Augmented SELFIES for Molecu…

200 papers

Recent advances in quantum computing and machine learning have given rise to quantum machine learning (QML), with growing interest in learning from sequential data. Quantum recurrent models like QLSTM are promising for time-series…

Machine Learning · Computer Science 2025-08-22 Samuel Yen-Chi Chen , Prayag Tiwari

This research explores the integration of quantum data embedding techniques into classical machine learning (ML) algorithms, aiming to assess the performance enhancements and computational implications across a spectrum of models. We…

Quantum Physics · Physics 2023-11-20 Minati Rath , Hema Date

The digitization of healthcare presents numerous challenges, including the complexity of biological systems, vast data generation, and the need for personalized treatment plans. Traditional computational methods often fall short, leading to…

Emerging Technologies · Computer Science 2025-07-25 Markus Bertl , Alan Mott , Salvatore Sinno , Bhavika Bhalgamiya

The simplified molecular-input line-entry system (SMILES) is the most popular representation of chemical compounds. Therefore, many SMILES-based molecular property prediction models have been developed. In particular, transformer-based…

Quantitative Methods · Quantitative Biology 2022-05-03 Ingoo Lee , Hojung Nam

Longitudinal biomedical studies play a vital role in tracking disease progression, treatment response, and the emergence of resistance mechanisms, particularly in complex disorders such as cancer and neurodegenerative diseases. However, the…

Quantitative Methods · Quantitative Biology 2025-04-28 Maria Demidik , Filippo Utro , Alexey Galda , Karl Jansen , Daniel Blankenberg , Laxmi Parida

We present Federated QT-LSTM, a novel framework that combines the Quantum-Train (QT) methodology with Long Short-Term Memory (LSTM) networks in a federated learning setup. By leveraging quantum neural networks (QNNs) to generate classical…

Quantum Physics · Physics 2025-03-21 Chen-Yu Liu , Samuel Yen-Chi Chen , Kuan-Cheng Chen , Wei-Jia Huang , Yen-Jui Chang

Hybrid Quantum-Classical (HQC) Architectures are used in near-term NISQ Quantum Computers for solving Quantum Machine Learning problems. The quantum advantage comes into picture due to the exponential speedup offered over classical…

Quantum Physics · Physics 2024-04-16 Syed Farhan Ahmad , Raghav Rawat , Minal Moharir

In the past decade, the field of quantum machine learning has drawn significant attention due to the prospect of bringing genuine computational advantages to now widespread algorithmic methods. However, not all domains of machine learning…

The support vector machine algorithm with a quantum kernel estimator (QSVM-Kernel), as a leading example of a quantum machine learning technique, has undergone significant advancements. Nevertheless, its integration with classical data…

Machine Learning · Computer Science 2024-07-22 Emine Akpinar , Sardar M. N. Islam , Murat Oduncuoglu

Kernel methods play an important role in machine learning applications due to their conceptual simplicity and superior performance on numerous machine learning tasks. Expressivity of a machine learning model, referring to the ability of the…

Effective representation of molecules is a crucial factor affecting the performance of artificial intelligence models. This study introduces a flexible, fragment-based, multiscale molecular representation framework called t-SMILES…

Machine Learning · Computer Science 2024-05-22 Juan-Ni Wu , Tong Wang , Yue Chen , Li-Juan Tang , Hai-Long Wu , Ru-Qin Yu

Quantum machine learning (QML) has attracted growing interest with the rapid parallel advances in large-scale classical machine learning and quantum technologies. Similar to classical machine learning, QML models also face challenges…

Quantum Extreme Learning Machine (QELM) is an emerging hybrid quantum machine learning framework that leverages quantum system dynamics to enhance classical models. However, QELM can suffer from the exponential concentration problem, where…

Quantum Physics · Physics 2026-04-24 Payal D. Solanki , Anh Pham

Quantum machine learning (QML) algorithms have obtained great relevance in the machine learning (ML) field due to the promise of quantum speedups when performing basic linear algebra subroutines (BLAS), a fundamental element in most ML…

Quantum Physics · Physics 2021-12-03 David Quiroga , Prasanna Date , Raphael C. Pooser

Quantum machine learning has emerged as a potential practical application of near-term quantum devices. In this work, we study a two-layer hybrid classical-quantum classifier in which a first layer of quantum stochastic neurons implementing…

Quantum Physics · Physics 2022-05-11 Ivana Nikoloska , Osvaldo Simeone

Effective and accurate diagnosis of diseases such as cancer, diabetes, and heart failure is crucial for timely medical intervention and improving patient survival rates. Machine learning has revolutionized diagnostic methods in recent years…

Machine Learning · Computer Science 2025-12-02 Antonio Tudisco , Deborah Volpe , Giovanna Turvani

The advent of quantum computing has opened new possibilities in data science, offering unique capabilities for addressing complex, data-intensive problems. Traditional machine learning algorithms often face challenges in high-dimensional or…

Quantum Physics · Physics 2025-02-13 Sanjeev Naguleswaran

Chemical representation learning has gained increasing interest due to the limited availability of supervised data in fields such as drug and materials design. This interest particularly extends to chemical language representation learning,…

Chemical Physics · Physics 2024-08-06 Jun-Hyung Park , Yeachan Kim , Mingyu Lee , Hyuntae Park , SangKeun Lee

In recent years, there has been tremendous progress in the development of quantum computing hardware, algorithms and services leading to the expectation that in the near future quantum computers will be capable of performing simulations for…

Molecule generation is key to drug discovery and materials science, enabling the design of novel compounds with specific properties. Large language models (LLMs) can learn to perform a wide range of tasks from just a few examples. However,…

Computation and Language · Computer Science 2025-09-30 Wen Tao , Jing Tang , Alvin Chan , Bryan Hooi , Baolong Bi , Nanyun Peng , Yuansheng Liu , Yiwei Wang