Algorithmic Data Science for Computational Drug Discovery

Publikationen

Publikationen pro Jahr 2020 2021 2022 2023 2024 2025

• 9 Beitrag in Konferenzband
• 3 Artikel
• 3 Preprint
• 2 Paper
• 1 Mehr
  • 1 Meeting Abstract/Conference Paper

Publikationen pro Jahr

Publikationen pro Jahr

Suchergebnisse

• 2025

  Maximally Expressive GNNs for Outerplanar Graphs

  Bause, F., Jogl, F., Indri, P., Drucks, T., Penz, D., Kriege, N. M., Gärtner, T., Welke, P. & Thiessen, M., 3 Jan. 2025, in: Transactions on Machine Learning Research (TMLR).

  Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

  Open Access

  • Linear Time 100%
  • Computational Complexity 50%
  • Hamiltonian Cycle 33%
• 2024

  Approximating the Graph Edit Distance with Compact Neighborhood Representations

  Bause, F., Permann, C. & Kriege, N. M., 22 Aug. 2024, Machine Learning and Knowledge Discovery in Databases. Research Track. ECML PKDD 2024. . Springer Cham, Band 14945. S. 300-318 18 S. (Lecture Notes in Computer Science, Band 14945).

  Veröffentlichungen: Beitrag in Buch › Beitrag in Konferenzband › Peer Reviewed

  • Direct Neighbor 100%
  • Abstract Method 100%

• Attacking Graph Neural Networks with Bit Flips: Weisfeiler and Leman Go Indifferent

  Kummer, L., Moustafa, S., Schrittwieser, S., Gansterer, W. & Kriege, N. M., 25 Aug. 2024, Proceedings of the 30th ACM SIGKDD Conference on Knowledge Discovery and Data Mining: KDD 2024. New York: Association for Computing Machinery (ACM), S. 1428-1439 12 S.

  Veröffentlichungen: Beitrag in Buch › Beitrag in Konferenzband › Peer Reviewed

  Open Access

  • Trained Network 100%
  • Mathematical Property 100%

• On the Two Sides of Redundancy in Graph Neural Networks

  Bause, F., Moustafa, S., Langguth, J., Gansterer, W. & Kriege, N. M., 22 Aug. 2024, Machine Learning and Knowledge Discovery in Databases. Research Track. ECML PKDD 2024. Bifet, A., Davis, J., Krilavičius, T., Kull, M., Ntoutsi, E. & Žliobaitė, I. (Hrsg.). Springer Cham, Band 14946. S. 371-388 18 S. (Lecture Notes in Computer Science, Band 14946).

  Veröffentlichungen: Beitrag in Buch › Beitrag in Konferenzband › Peer Reviewed

  • Information Redundancy 100%

• Preventing Representational Rank Collapse in MPNNs by Splitting the Computational Graph

  Roth, A., Bause, F., Kriege, N. M. & Liebig, T., 2024.

  Veröffentlichungen: Beitrag zu Konferenz › Paper › Peer Reviewed

  • Partial Ordering 100%
  • Graph Convolution 100%
• 2023

  A Higher-Order Temporal H-Index for Evolving Networks

  Oettershagen, L., Kriege, N. M. & Mutzel, P., 6 Aug. 2023, Proceedings of the 29th ACM SIGKDD Conference on Knowledge Discovery and Data Mining. New York: Association for Computing Machinery (ACM), S. 1770-1782 13 S. (ACM Conferences, Band 2023).

  Veröffentlichungen: Beitrag in Buch › Beitrag in Konferenzband › Peer Reviewed

  Open Access

  • Degree Centrality 100%
  • Recursive Computation 100%
  • Social Network 100%
  • Connected Component 100%
  • Centrality Measure 100%

• A Temporal Graphlet Kernel For Classifying Dissemination in Evolving Networks

  Oettershagen, L., Kriege, N. M., Jordan, C. & Mutzel, P., 27 Apr. 2023, Proceedings of the 2023 SIAM International Conference on Data Mining (SDM). S. 19-27

  Veröffentlichungen: Beitrag in Buch › Beitrag in Konferenzband › Peer Reviewed

  Open Access

  • Chronological Order 100%

• Lacking mechanistic disease definitions and corresponding association data hamper progress in network medicine and beyond

  Sadegh, S., Skelton, J., Anastasi, E., Wipat, A., Möller, A., Blumenthal, D. B., Kriege, N. M., Kronberg, J., Haller, T., Kacprowski, T. & Baumbach, J., 25 März 2023, in: Nature Communications. 14, 1, 1662.

  Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

  Open Access

  • Disease Association 100%
• 2022

  A Temporal Graphlet Kernel for Classifying Dissemination in Evolving Networks

  Oettershagen, L., Kriege, N. M., Jordan, C. & Mutzel, P., 12 Sept. 2022, arXiv.org.

  Veröffentlichungen: Working Paper › Preprint

• EmbAssi: embedding assignment costs for similarity search in large graph databases

  Bause, F., Schubert, E. & Kriege, N. M., Sept. 2022, in: Data Mining and Knowledge Discovery. 36, 5, S. 1728-1755 28 S.

  Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

  Open Access

  • Index Construction 100%

• Gradual Weisfeiler-Leman: Slow and Steady Wins the Race

  Bause, F. & Kriege, N. M., 9 Dez. 2022, in: Proceedings of Machine Learning Research (PMLR). 198, S. 1-20

  Veröffentlichungen: Beitrag in Fachzeitschrift › Meeting Abstract/Conference Paper › Peer Reviewed

  Open Access

• Temporal Walk Centrality: Ranking Nodes in Evolving Networks

  Oettershagen, L., Mutzel, P. & Kriege, N. M., Apr. 2022, WWW 2022 - Proceedings of the ACM Web Conference 2022. Laforest, F. & Troncy, R. (Hrsg.). New York, NY: Association for Computing Machinery (ACM), S. 1640-1650 11 S.

  Veröffentlichungen: Beitrag in Buch › Beitrag in Konferenzband › Peer Reviewed

  Open Access

  • Centrality Measure 100%
  • Time Constraint 50%
  • Betweenness 50%
  • Exact Algorithm 50%
  • Algebraic Method 50%

• Weisfeiler and Leman Go Walking: Random Walk Kernels Revisited

  Kriege, N. M., 28 Nov. 2022.

  Veröffentlichungen: Beitrag zu Konferenz › Paper › Peer Reviewed

  Open Access

  • Random Walk 100%
  • Classification Task 33%
  • Refinement Method 33%

• Weisfeiler and Leman Go Walking: Random Walk Kernels Revisited

  Kriege, N. M., 22 Mai 2022, arXiv.org.

  Veröffentlichungen: Working Paper › Preprint
• 2021

  Metric Indexing for Graph Similarity Search

  Bause, F., Blumenthal, D. B., Schubert, E. & Kriege, N. M., 22 Okt. 2021, Similarity Search and Applications. SISAP 2021. Reyes, N., Connor, R., Kriege, N., Kazempour, D., Bartolini, I., Schubert, E. & Chen, J-J. (Hrsg.). Cham: Springer, S. 323-336 14 S. (Lecture Notes in Computer Science, Band 13058).

  Veröffentlichungen: Beitrag in Buch › Beitrag in Konferenzband › Peer Reviewed

  • Subsequent Stage 100%

• The Power of the Weisfeiler-Leman Algorithm for Machine Learning with Graphs

  Kriege, N. M., Morris, C. & Fey, M., 19 Aug. 2021, Proceedings of the Thirtieth International Joint Conference on Artificial Intelligence (IJCAI-21): Montreal, 19-27 August 2021. Zhou, Z-H. (Hrsg.). International Joint Conferences on Artificial Intelligence, S. 4543-4550 8 S.

  Veröffentlichungen: Beitrag in Buch › Beitrag in Konferenzband › Peer Reviewed

  Open Access

  • Machine Learning 100%
  • Learning System 100%
  • Theoretical Background 33%
  • Node Classification 33%
  • Future Direction 33%

• Weisfeiler and Leman go Machine Learning: The Story so far

  Morris, C., Lipman, Y., Maron, H., Rieck, B., Kriege, N. M., Grohe, M., Fey, M. & Borgwardt, K., 18 Dez. 2021, arXiv.org.

  Veröffentlichungen: Working Paper › Preprint

  • Machine Learning 100%
  • Learning System 100%
  • Theoretical Background 33%
  • Representation Learning 33%
  • Future Direction 33%
• 2020

  TUDataset: A collection of benchmark datasets for learning with graphs

  Morris, C., Kriege, N. M., Bause, F., Kersting, K., Mutzel, P. & Neumann, M., 2020, ICML 2020 Workshop on Graph Representation Learning and Beyond (GRL+ 2020).

  Veröffentlichungen: Beitrag in Buch › Beitrag in Konferenzband › Peer Reviewed

  • Graph Neural Network 100%
  • Supervised Learning 50%
  • Loaders 50%
  • Baseline Implementation 50%