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Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction2022 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Paula Torren-Peraire, Samuel Genheden, Jonas Verhoeven, Mike Preuß, Igor V. Tetko
6citations -
DistributedDesignOptimizer: A modular Python framework for Setup, Execution and Processing of Distributed Design Optimization2026 arXiv (Cornell University) preprint Computer Science Advanced Multi-Objective Optimization Algorithms Open access
Sebastian Ellmaier, A.J. de Wit, Akilesh Raveendran, Marc-Eric Vogt, Thomas Bäck, Anna V. Kononova
0citations -
The EU Quantum Flagship's Key Performance Indicators for Quantum Computing2025 JuSER (Forschungszentrum Jülich) preprint Computer Science Quantum Computing Algorithms and Architecture Open access
Zoltán Zimborás, Attila Portik, David Aguirre, Rubén Peña, Domonkos Svastits, András Pályi, +7 more
0citations -
Anticancer Potential of Colebrookea oppositifolia Flower Extract Against Breast and Prostate Cancer: An Integrated LC-MS, Network Pharmacology, Molecular Dynamics, PCA, and MM-GBSA Approach
Ranbir Yadav, Fatima Iftikhar Shah, Asad Abbas, Ralf Weiskirchen, Prabhat Jha, Anita Tiwari, +5 more
0citations -
From Wavefunction Regularity to Eigenvector Conditioning: Accuracy--Cost Trade-offs of Quantum Algorithms for Non-Hermitian Transcorrelated Hamiltonians2026 arXiv (Cornell University) preprint Computer Science Quantum Computing Algorithms and Architecture Open access
Cheng-Lin Hong, Emiel Koridon, Paul K. Faehrmann, Thomas D. Kühne, Stefano Polla, Werner Dobrautz
0citations