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Papers matching “structural design” 68

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LLaMEA-SAGE: Guiding Automated Algorithm Design with Structural Feedback from Explainable AI
2026 arXiv (Cornell University) preprint Computer Science Evolutionary Algorithms and Applications Open access

Niki van Stein, Anna V. Kononova, Lars Kotthoff, Thomas Bäck

0

citations
AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models
2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Andrius Bernatavicius, Martin Šícho, Antonius P. A. Janssen, Alan Kai Hassen, Mike Preuß, Gerard J. P. van Westen

1

citations
AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models
2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Andrius Bernatavicius, Martin Šícho, Antonius P. A. Janssen, Alan Kai Hassen, Mike Preuß, Gerard J. P. van Westen

0

citations
Developement of Reinforcement Learning based Optimisation Method for Side-Sill Design
2024 arXiv (Cornell University) preprint Computer Science Advanced Multi-Objective Optimization Algorithms Open access

Aditya Borse, Rutwik Gulakala, Marcus Stoffel

0

citations
A Deep Dive into Effects of Structural Bias on CMA-ES Performance along Affine Trajectories
2024 arXiv (Cornell University) preprint Computer Science Metaheuristic Optimization Algorithms Research Open access

Bas van Stein, Sarah L. Thomson, Anna V. Kononova

0

citations
DrugEx v3: Scaffold-Constrained Drug Design with Graph Transformer-based Reinforcement Learning
2021 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Xuhan Liu, Kai Ye, Herman van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen

11

citations
Large Language Models and Evolutionary Computation: A Critical Review of Bidirectional Interaction, Automated Algorithm Design, and Co-Adaptive Systems
2025 arXiv (Cornell University) preprint Computer Science Metaheuristic Optimization Algorithms Research Open access

Dikshit Chauhan, Bapi Dutta, Indu Bala, Bas van Stein, Thomas Bäck

0

citations
QTFlow: Quantitative Timing-Sensitive Information Flow for Security-Aware Hardware Design on RTL
2024 arXiv (Cornell University) preprint Computer Science Physical Unclonable Functions (PUFs) and Hardware Security Open access

Lennart M. Reimann, Anschul Prashar, Chiara Ghinami, Rebecca Pelke, Dominik Šišejković, Farhad Merchant, +1 more

0

citations
Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Helle W. van den Maagdenberg, Jikke de Mol van Otterloo, J. G. Coen van Hasselt, Piet H. van der Graaf, Gerard J. P. van Westen

1

citations
Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Helle W. van den Maagdenberg, Jikke de Mol van Otterloo, J. G. Coen van Hasselt, Piet H. van der Graaf, Gerard J. P. van Westen

0

citations
On the Noise Scheduling for Generating Plausible Designs with Diffusion Models
2023 arXiv (Cornell University) preprint Computer Science Generative Adversarial Networks and Image Synthesis Open access

Jiajie Fan, Laure Vuaille, Thomas Bäck, Hao Wang

1

citations
Amortized Molecular Optimization via Group Relative Policy Optimization
2026 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

Muhammad bin Javaid, Hasham Hussain, Ashima Khanna, Berke Kisin, Jonathan Pirnay, Alexander Mitsos, +2 more

0

citations
Adaptive Encoding Strategy for Quantum Annealing in Mixed-Variable Engineering Optimization
2026 arXiv (Cornell University) preprint Computer Science Quantum Computing Algorithms and Architecture Open access

Fabian Key, Lukas Freinberger, Mayu Muramatsu, Norbert Hosters

0

citations
On the Relationship between Heterophily and Robustness of Graph Neural Networks.
2021 arXiv (Cornell University) preprint Computer Science Adversarial Robustness in Machine Learning Open access

Jiong Zhu, Junchen Jin, Michael T. Schaub, Danai Koutra

2

citations
RAwR: Role-Aware Rewiring via Approximate Equitable Partition
2026 arXiv (Cornell University) preprint Computer Science Advanced Graph Neural Networks Open access

Riccardo Porcedda, Giuseppe Squillace, Bastian Epping, Andrea Vandin, Michael Schaub, Mirco Tribastone, +1 more

0

citations
Fi-score: a novel approach to characterise protein topology and aid in drug discovery studies
2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

Austė Kanapeckaitė, Claudia Beaurivage, MATTHEW J. HANCOCK, Erik Verschueren

2

citations
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more

1

citations
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more

1

citations
Mixed-Block Neural Architecture Search for Medical Image Segmentation
2022 arXiv (Cornell University) preprint Computer Science Medical Image Segmentation Techniques Open access

Martijn Bosma, Arkadiy Dushatskiy, Monika Grewal, Tanja Alderliesten, Peter A. N. Bosman

0

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
New Ideas and Trends in Deep Multimodal Content Understanding: A Review
2020 arXiv (Cornell University) preprint Computer Science Multimodal Machine Learning Applications Open access

Wei Chen, Weiping Wang, Li Liu, Michael S. Lew

3

citations
Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR
2023 Preprints.org preprint Computer Science Computational Drug Discovery Methods Open access

Benjamin Philipp Joseph, Verena Weber, Lisa Knüpfer, Alejandro Giorgetti, Mercedes Alfonso‐Prieto, Sybille Krauß, +2 more

2

citations
BioDCASE: Using data challenges to make community advances in computational bioacoustics
2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Music and Audio Processing Open access

Dan Stowell, Ester Vidaña-Vila, Inês Nolasco, Ben McEwen, Lucie Jean-Labadye, Yasmine Benhamadi, +15 more

1

citations
DATA-DRIVEN CAUSAL DISCOVERY IN CATALYSIS
2026 ChemRxiv preprint Computer Science Bayesian Modeling and Causal Inference Open access

Bárbara Alves Sequeira, Adèle H. Ribeiro, Catarina Barata, Carmen Bacariza, Pedro S. F. Mendes

0

citations
Fault-Tolerant Edge-Disjoint Paths -- Beyond Uniform Faults
2020 arXiv (Cornell University) preprint Computer Science Complexity and Algorithms in Graphs Open access

David Adjiashvili, Felix Hommelsheim, Moritz Mühlenthaler, Oliver Schaudt

0

citations