Saved in:
| Main Authors: | Teufel, Jonas, Torresi, Luca, Eberhard, André, Friederich, Pascal |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2604.27810 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Quantifying the Intrinsic Usefulness of Attributional Explanations for Graph Neural Networks with Artificial Simulatability Studies
by: Teufel, Jonas, et al.
Published: (2023)
by: Teufel, Jonas, et al.
Published: (2023)
MEGAN: Multi-Explanation Graph Attention Network
by: Teufel, Jonas, et al.
Published: (2022)
by: Teufel, Jonas, et al.
Published: (2022)
Multi-stage Bayesian optimisation for dynamic decision-making in self-driving labs
by: Torresi, Luca, et al.
Published: (2025)
by: Torresi, Luca, et al.
Published: (2025)
Global Concept Explanations for Graphs by Contrastive Learning
by: Teufel, Jonas, et al.
Published: (2024)
by: Teufel, Jonas, et al.
Published: (2024)
Improving Counterfactual Truthfulness for Molecular Property Prediction through Uncertainty Quantification
by: Teufel, Jonas, et al.
Published: (2025)
by: Teufel, Jonas, et al.
Published: (2025)
Symmetry-Aware Bayesian Flow Networks for Crystal Generation
by: Ruple, Laura, et al.
Published: (2025)
by: Ruple, Laura, et al.
Published: (2025)
Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI
by: Sturm, Hunter, et al.
Published: (2023)
by: Sturm, Hunter, et al.
Published: (2023)
Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations
by: Schopmans, Henrik, et al.
Published: (2024)
by: Schopmans, Henrik, et al.
Published: (2024)
Building Deep Graph Predictors with Graph Imitation Learning
by: Eberhard, André, et al.
Published: (2026)
by: Eberhard, André, et al.
Published: (2026)
A self-driving lab for solution-processed electrochromic thin films
by: Dahms, Selma, et al.
Published: (2025)
by: Dahms, Selma, et al.
Published: (2025)
Generative Models for Crystalline Materials
by: Metni, Houssam, et al.
Published: (2025)
by: Metni, Houssam, et al.
Published: (2025)
Temperature-Annealed Boltzmann Generators
by: Schopmans, Henrik, et al.
Published: (2025)
by: Schopmans, Henrik, et al.
Published: (2025)
Efficient Training of Boltzmann Generators Using Off-Policy Log-Dispersion Regularization
by: Schopmans, Henrik, et al.
Published: (2026)
by: Schopmans, Henrik, et al.
Published: (2026)
Molecular Representations in Implicit Functional Space via Hyper-Networks
by: Wang, Zehong, et al.
Published: (2026)
by: Wang, Zehong, et al.
Published: (2026)
Expanding Chemical Representation with k-mers and Fragment-based Fingerprints for Molecular Fingerprinting
by: Ali, Sarwan, et al.
Published: (2024)
by: Ali, Sarwan, et al.
Published: (2024)
Mitigating Molecular Aggregation in Drug Discovery With Predictive Insights From Explainable AI
by: Hunter Sturm, et al.
Published: (2025)
by: Hunter Sturm, et al.
Published: (2025)
Learning Boltzmann Generators via Constrained Mass Transport
by: von Klitzing, Christopher, et al.
Published: (2025)
by: von Klitzing, Christopher, et al.
Published: (2025)
Molecular Identification via Molecular Fingerprint extraction from Atomic Force Microscopy images
by: Lastre, Manuel González, et al.
Published: (2024)
by: Lastre, Manuel González, et al.
Published: (2024)
Learning Potential Energy Surfaces of Hydrogen Atom Transfer Reactions in Peptides
by: Neubert, Marlen, et al.
Published: (2025)
by: Neubert, Marlen, et al.
Published: (2025)
HyperMono: A Monotonicity-aware Approach to Hyper-Relational Knowledge Representation
by: Hu, Zhiwei, et al.
Published: (2024)
by: Hu, Zhiwei, et al.
Published: (2024)
Hyper-Representations: Learning from Populations of Neural Networks
by: Schürholt, Konstantin
Published: (2024)
by: Schürholt, Konstantin
Published: (2024)
Fingerprinting Inference Systems of Large Language Models
by: Wimbauer, Anna, et al.
Published: (2026)
by: Wimbauer, Anna, et al.
Published: (2026)
Molecular Fingerprints Are Strong Models for Peptide Function Prediction
by: Adamczyk, Jakub, et al.
Published: (2025)
by: Adamczyk, Jakub, et al.
Published: (2025)
Batched Energy-Entropy acquisition for Bayesian Optimization
by: Teufel, Felix, et al.
Published: (2024)
by: Teufel, Felix, et al.
Published: (2024)
Hash Collisions in Molecular Fingerprints: Effects on Property Prediction and Bayesian Optimization
by: Virany, Walter, et al.
Published: (2025)
by: Virany, Walter, et al.
Published: (2025)
Contextualized Policy Recovery: Modeling and Interpreting Medical Decisions with Adaptive Imitation Learning
by: Deuschel, Jannik, et al.
Published: (2023)
by: Deuschel, Jannik, et al.
Published: (2023)
Graph-based Molecular In-context Learning Grounded on Morgan Fingerprints
by: Al-Lawati, Ali, et al.
Published: (2025)
by: Al-Lawati, Ali, et al.
Published: (2025)
Representation Learning on Hyper-Relational and Numeric Knowledge Graphs with Transformers
by: Chung, Chanyoung, et al.
Published: (2023)
by: Chung, Chanyoung, et al.
Published: (2023)
Few-shot Protein Fitness Prediction via In-context Learning and Test-time Training
by: Teufel, Felix, et al.
Published: (2025)
by: Teufel, Felix, et al.
Published: (2025)
An Encoding Framework for Binarized Images using HyperDimensional Computing
by: Smets, Laura, et al.
Published: (2023)
by: Smets, Laura, et al.
Published: (2023)
Queries, Representation & Detection: The Next 100 Model Fingerprinting Schemes
by: Godinot, Augustin, et al.
Published: (2024)
by: Godinot, Augustin, et al.
Published: (2024)
LeDiFlow: Learned Distribution-guided Flow Matching to Accelerate Image Generation
by: Zwick, Pascal, et al.
Published: (2025)
by: Zwick, Pascal, et al.
Published: (2025)
Distributional Regression with Tabular Foundation Models: Evaluating Probabilistic Predictions via Proper Scoring Rules
by: Landsgesell, Jonas, et al.
Published: (2026)
by: Landsgesell, Jonas, et al.
Published: (2026)
Bond-Centered Molecular Fingerprint Derivatives: A BBBP Dataset Study
by: Godin, Guillaume
Published: (2025)
by: Godin, Guillaume
Published: (2025)
HyperNAS: Enhancing Architecture Representation for NAS Predictor via Hypernetwork
by: Lv, Jindi, et al.
Published: (2025)
by: Lv, Jindi, et al.
Published: (2025)
Variational Inference for Quantum HyperNetworks
by: Nepote, Luca, et al.
Published: (2025)
by: Nepote, Luca, et al.
Published: (2025)
Addressing Model Overcomplexity in Drug-Drug Interaction Prediction With Molecular Fingerprints
by: Gil-Sorribes, Manel, et al.
Published: (2025)
by: Gil-Sorribes, Manel, et al.
Published: (2025)
HyperTransport: Amortized Conditioning of T2I Generative Models
by: Maiorca, Valentino, et al.
Published: (2026)
by: Maiorca, Valentino, et al.
Published: (2026)
HyReaL: Clustering Attributed Graph via Hyper-Complex Space Representation Learning
by: Chen, Junyang, et al.
Published: (2024)
by: Chen, Junyang, et al.
Published: (2024)
Graph-Dictionary Signal Model for Sparse Representations of Multivariate Data
by: Cappelletti, William, et al.
Published: (2024)
by: Cappelletti, William, et al.
Published: (2024)
Similar Items
-
Quantifying the Intrinsic Usefulness of Attributional Explanations for Graph Neural Networks with Artificial Simulatability Studies
by: Teufel, Jonas, et al.
Published: (2023) -
MEGAN: Multi-Explanation Graph Attention Network
by: Teufel, Jonas, et al.
Published: (2022) -
Multi-stage Bayesian optimisation for dynamic decision-making in self-driving labs
by: Torresi, Luca, et al.
Published: (2025) -
Global Concept Explanations for Graphs by Contrastive Learning
by: Teufel, Jonas, et al.
Published: (2024) -
Improving Counterfactual Truthfulness for Molecular Property Prediction through Uncertainty Quantification
by: Teufel, Jonas, et al.
Published: (2025)