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Papers matching “enhanced sampling” 92

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Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors
2021 Journal of Chemical Theory and Computation article Computer Science Computational Drug Discovery Methods Open access

Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti

28

citations
How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms
2024 Current Opinion in Structural Biology review Computer Science Computational Drug Discovery Methods Open access

Giulia Rossetti, Davide Mandelli

20

citations
Enhanced automatic feature extraction in heterogeneous biomedical time series for optimization of clinical monitoring and diagnosis
2025 RWTH Publications (RWTH Aachen) dissertation Computer Science Time Series Analysis and Forecasting Open access

Pejman Farhadi Ghalati

0

citations
A Systematic Review of Lattice-Induced Key Exchange with Optimized Polynomial Sampling: Methods, Architectures, and Future Research Directions
2025 International Journal on Advanced Computer Theory and Engineering review Computer Science Cryptography and Data Security Open access

A. G. Lewis, B. Horváth, R. Costa

0

citations
Quantum-enhanced selection operators for evolutionary algorithms
2022 Genetic and Evolutionary Computation Conference Companion (GECCO Companion) conference-paper Computer Science Metaheuristic Optimization Algorithms Research

David Von Dollen, Sheir Yarkoni, Daniel Weimer, Florian Neukart, Thomas Bäck

5

citations
Enhanced reservoir computing for robust optical network monitoring: a case study on modulation format identification
2025 Smart Photonic and Optoelectronic Integrated Circuits conference-paper Computer Science Neural Networks and Reservoir Computing

Mahdi Kaveh, Guillermo von Hünefeld, Enes Şeker, Joseph Hopfmüller, Pooyan Safari, Rijil Thomas, +6 more

0

citations
Time series representations classroom (TSRC): a teacher-student-based framework for interpretability-enhanced unsupervised time series representation learning
2025 Machine Learning article Computer Science Time Series Analysis and Forecasting Open access

Wadie Skaf, Mitra Baratchi, Holger H. Hoos

0

citations
Exascale-ready molecular dynamics simulations with efficient algorithms for extreme core counts
2026 RWTH Publications (RWTH Aachen) dissertation Computer Science Parallel Computing and Optimization Techniques Open access

Nitin Malapally

0

citations
Advances in predicting ligand binding poses and affinities through multiscale molecular simulations
2025 RWTH Publications (RWTH Aachen) dissertation Computer Science Computational Drug Discovery Methods Open access

Gia Linh Hoang

0

citations
Free energies at QM accuracy from force fields via multimap targeted estimation
2023 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access

Andrea Rizzi, Paolo Carloni, Michele Parrinello

19

citations
Multimap targeted free energy estimation
2023 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

Andrea Rizzi, Paolo Carloni, Michele Parrinello

3

citations
Predictions of the poses and affinity of a ligand over the entire surface of a NEET protein: the case of human mitoNEET
2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni

1

citations
Molecular Simulations‐based Predictions of Drug's Residence Times in the Exascale Era: Current Status and Recent Advances
2026 other Computer Science Computational Drug Discovery Methods

Nitin Malapally, Marta Devodier, Estela Suarez, Thomas Lippert, Giulia Rossetti, Paolo Carloni, +1 more

0

citations
Tabu-driven Quantum Neighborhood Samplers
2020 Leiden Repository (Leiden University) preprint Computer Science Quantum Computing Algorithms and Architecture Open access

3

citations
One-shot optimization for vehicle dynamics control systems
2022 Genetic and Evolutionary Computation Conference Companion (GECCO Companion) conference-paper Computer Science Advanced Multi-Objective Optimization Algorithms Open access

André Thomaser, Anna V. Kononova, Marc-Eric Vogt, Thomas Bäck

7

citations
Adaptive random Fourier features training stabilized by resampling with applications in image regression
2025 Foundations of Data Science article Computer Science Stochastic Gradient Optimization Techniques Open access

Aku Kammonen, Anamika Pandey, Erik von Schwerin, Raul F. Tempone

0

citations
Probabilistically Rewired Message-Passing Neural Networks
2023 arXiv (Cornell University) preprint Computer Science Advanced Graph Neural Networks Open access

Chendi Qian, Andrei Manolache, Zhe Zeng, Guy Van den Broeck, Mathias Niepert

4

citations
QUIDS: Query Intent Description for Exploratory Search via Dual Space Modeling
2025 Underline Science Inc. other Computer Science Information Retrieval and Search Behavior Open access

0

citations
Resolution enhancement of scanning electron micrographs using artificial intelligence
2025 Materials & Design article Computer Science Advanced Image Processing Techniques Open access

Tom Reclik, Setareh Medghalchi, Maximilian A. Wollenweber, Talal Al‐Samman, Sandra Korte‐Kerzel, U. Kerzel

5

citations
Ordered Subgraph Aggregation Networks
2022 arXiv (Cornell University) preprint Computer Science Advanced Graph Neural Networks Open access

Chendi Qian, Gaurav Rattan, Floris Geerts, Mathias Niepert

8

citations
Enhancing quantum adversarial robustness by randomized encodings
2024 Physical Review Research article Computer Science Quantum Computing Algorithms and Architecture Open access

Weiyuan Gong, Yuan Dong, Weikang Li, Dong-Ling Deng

35

citations
Mind the Domain Gap: A Systematic Analysis on Bioacoustic Sound Event Detection
2024 European Signal Processing Conference (EUSIPCO) conference-paper Computer Science Music and Audio Processing

Jinhua Liang, Inês Nolasco, Burooj Ghani, Huy Phan, Emmanouil Benetos, Dan Stowell

13

citations
Improved Generalizability in Medical Computer Vision: Hyperbolic Deep Learning in Multi-Modality Neuroimaging
2024 Journal of Imaging article Computer Science Advanced Neural Network Applications Open access

Cyrus Ayubcha, Sulaiman Sajed, Chady Omara, Anna Baukje Lebouille-Veldman, Shashi B. Singh, Yashas Ullas Lokesha, +4 more

4

citations
Mind the Domain Gap: a Systematic Analysis on Bioacoustic Sound Event Detection
2024 arXiv (Cornell University) preprint Computer Science Music and Audio Processing Open access

Jinhua Liang, Inês Nolasco, Burooj Ghani, Huy Phan, Emmanouil Benetos, Dan Stowell

0

citations
Geometric Deep Learning Methods for Improved Generalizability in Medical Computer Vision: Hyperbolic Convolutional Neural Networks in Multi-Modality Neuroimaging
2024 medRxiv preprint Computer Science Advanced Neural Network Applications Open access

Cyrus Ayubcha, Sulaiman Sajed, Chady Omara, Anna B. Veldman, Shashi B. Singh, Yashas Ullas Lokesha, +4 more

0

citations