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Papers matching “conformational sampling” 8

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Tensor Train Optimization for Conformational Sampling of Organic Molecules
2024 ChemRxiv preprint Computer Science Computational Physics and Python Applications Open access

Christopher Zurek, Ruslan A. Mallaev, Alexander C. Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock, +1 more

1

citations
Toward the Rational Design of Molecular Field-Coupled Nanocomputing Candidates
2026 Nano Letters article Computer Science Quantum-Dot Cellular Automata Open access

Federico Ravera, Leonardo Rafael Medrano Sandonas, Andrea Vezzoli, Yuri Ardesi, Mariagrazia Graziano, Gianluca Piccinini, +1 more

0

citations
Acceleration of semi-empirical electronic structure theory calculations on consumer-grade GPUs using mixed precision density matrix purification
2025 ChemRxiv preprint Computer Science Matrix Theory and Algorithms Open access

Pit Steinbach, Christoph Bannwarth

0

citations
Acceleration of semi-empirical electronic structure theory calculations on consumer-grade GPUs using mixed precision density matrix purification
2025 ChemRxiv preprint Computer Science Advanced Data Storage Technologies Open access

Pit Steinbach, Christoph Bannwarth

0

citations
The Jensen-Shannon Distance for Stochastic Conformance Checking
2025 Lecture notes in business information processing conference-paper Computer Science Formal Methods in Verification Open access

Sander J. J. Leemans, Artem Polyvyanyy

6

citations
Conformal Cross-Modal Active Learning
2026 arXiv (Cornell University) preprint Computer Science Machine Learning and Algorithms Open access

Huy Hoang Nguyen, Cédric Jung, Shirin Salehi, Tobias Glück, Anke Schmeink, Andreas Kugi

0

citations
Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution
2022 Frontiers in Cell and Developmental Biology article Computer Science Computational Drug Discovery Methods Open access

Gia Linh Hoang, Jonas Goßen, Riccardo Capelli, Toan T. Nguyen, Zhaoxi Sun, Ke Zuo, +3 more

6

citations
An Experimental Evaluation of Process Concept Drift Detection
2023 Proceedings of the VLDB Endowment article Computer Science Data Stream Mining Techniques

Jan Niklas Adams, Cameron Pitsch, Tobias Brockhoff, Wil M. P. van der Aalst

16

citations

8 results