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Papers matching “computational methods” 1,065

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Circular Stereo Algorithm and Fingerprint for Chiral Resonance Invariant Molecular Representation
2026 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Maxim Papusha, Kai O. Leonhard

0

citations
Deep End-To-End Learning on Molecular Graphs for Physico-Chemical Property Prediction using Graph Neural Networks : 8th - 9th July 2020 ; 3rd International Conference on Machine Learning an AI in (bio)Chemical Engineering
2020 RWTH Publications (RWTH Aachen) conference-paper Computer Science Computational Drug Discovery Methods Open access

Jan G. Rittig, Artur M. Schweidtmann, Andrea Anna König, Manuel Dahmen, Martin Grohe, Alexander Mitsos

0

citations
Modelling of two-scale contact - Investigation of leakage in polymer seals at cryogenic temperatures
2022 European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS) conference-paper Computer Science Contact Mechanics and Variational Inequalities Open access

K. Martin, J. Waimann, Stefanie Reese

0

citations
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets
2023 Zenodo (CERN European Organization for Nuclear Research) preprint Computer Science Computational Drug Discovery Methods Open access

Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, +20 more

0

citations
A Stereochemistry-Aware Circular Algorithm and Fingerprint for Resonance-Invariant Molecular Representation
2026 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Maxim Papusha, Kai O. Leonhard

0

citations
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets (Ultra Large Dataset)
2023 Zenodo (CERN European Organization for Nuclear Research) preprint Computer Science Computational Drug Discovery Methods Open access

Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, +20 more

0

citations
Structural determinants of Mac1 inhibition: Lessons from ligand binding patterns
2026 International Journal of Biological Macromolecules article Computer Science Computational Drug Discovery Methods Open access

Verena Weber, Sarah Knapp, Patricia Korn, Bernhard Lüscher, Giulia Rossetti

0

citations
P03-02 In silicoidentification of potential endocrine disrupting chemicals
2025 Toxicology Letters article Computer Science Computational Drug Discovery Methods

Daan A. Jiskoot, Jeroen L. A. Pennings, Willie J.G.M. Peijnenburg, Willem Jespers, Gerard J. P. van Westen, Pim N.H. Wassenaar

0

citations
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets
2023 Zenodo (CERN European Organization for Nuclear Research) preprint Computer Science Computational Drug Discovery Methods Open access

Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, +19 more

0

citations
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets
2023 Zenodo (CERN European Organization for Nuclear Research) preprint Computer Science Computational Drug Discovery Methods Open access

Dominique Beaini, Shenyang Huang, Joao Alex Cunha, Zhiyi Li, Gabriela Moisescu-Pareja, Oleksandr Dymov, +20 more

0

citations
High-throughput PBK modelling for dermal exposure: a pragmatic approach to predict systemic pharmacokinetics
2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

Zeynep Edizcan, Stephan Schaller, Lars Kuepfer, René Geci

0

citations
Deep Learning-Based Prediction of Biomarkers from Colorectal Cancer Pathology Slides
2025 Qucosa (Saxon State and University Library Dresden) dissertation Computer Science AI in cancer detection Open access

Jan Niehues

0

citations
Challenges and Opportunities in Quantum Optimization
2023 arXiv (Cornell University) preprint Computer Science Quantum Computing Algorithms and Architecture Open access

Amira Abbas, Andris Ambainis, Brandon Augustino, Andreas Bärtschi, Harry Buhrman, Carleton Coffrin, +40 more

8

citations
Shallow quantum circuits for deeper problems
2023 Physical Review A article Computer Science Quantum Computing Algorithms and Architecture Open access

Adrián Pérez-Salinas, Radoica Draškić, Jordi Tura, Vedran Dunjko

7

citations
Low-dose computed tomography perceptual image quality assessment
2024 Medical Image Analysis article Computer Science Image and Video Quality Assessment Open access cited by 1 patent

Wonkyeong Lee, Adrián Galdrán, Yongyi Shi, Wenjun Xia, Ge Wang, Xuanqin Mou, +19 more

32

citations
Cylindrical algebraic decomposition for nonlinear arithmetic problems
2020 RWTH Publications (RWTH Aachen) dissertation Computer Science Polynomial and algebraic computation Open access

Gereon Kremer

5

citations
Hybrid divide-and-conquer approach for tree search algorithms
2023 Quantum article Computer Science Quantum Computing Algorithms and Architecture Open access

Mathys Rennela, Sebastiaan Brand, Alfons Laarman, Vedran Dunjko

9

citations
On data and knowledge transfer efficiency in deep learning
2025 RWTH Publications (RWTH Aachen) dissertation Computer Science Domain Adaptation and Few-Shot Learning Open access

Alessio Quercia

0

citations
AI Reasoning
2025 Underline Science Inc. other Computer Science Logic, Reasoning, and Knowledge Open access

Subbarao Kambhampati B

0

citations
Distributed Learning for Automatic Modulation Classification in Edge Devices
2020 IEEE Wireless Communications Letters article Computer Science Wireless Signal Modulation Classification

Yu Wang, Liang Guo, Jie Yang, Bamidele Adebisi, Haris Gacanin, Guan Gui

84

citations
The travelling salesperson problem and the challenges of near-term quantum advantage
2025 Quantum Science and Technology article Computer Science Quantum Computing Algorithms and Architecture Open access

Kate Smith‐Miles, Holger H. Hoos, Hao Wang, Thomas Bäck, Tobias J. Osborne

6

citations
Factorisation Path Based Refactorisation for High-Performance LU Decomposition in Real-Time Power System Simulation
2021 Energies article Computer Science Matrix Theory and Algorithms Open access

Jan Dinkelbach, Lennart Schumacher, Lukas Razik, Andrea Benigni, Antonello Monti

7

citations
Transformer vs. CNN – A Comparison on Knee Segmentation in Ultrasound Images
2022 EPiC series in health sciences conference-paper Computer Science Medical Image Segmentation Techniques Open access

Peter Brößner, Benjamin Hohlmann, Klaus Radermacher

5

citations
Toward ubiquitous surgical assistance services via private 5G infrastructure
2026 International Journal of Computer Assisted Radiology and Surgery article Computer Science IoT and Edge/Fog Computing Open access

Philipp Schollmaier, Benjamin Hohlmann, Noah Wickel, Ha Uyen Nguyen, Okan Yılmaz, Alisa Kovler, +4 more

0

citations
Hybrid divide-and-conquer approach for tree search algorithms
2021 Zenodo (CERN European Organization for Nuclear Research) report Computer Science Quantum Computing Algorithms and Architecture Open access

Mathys Rennela, Sebastiaan Brand, Alfons Laarman, Vedran Dunjko

0

citations