5 Search Results for "Gao, Jane"

Document
DOI: 10.4230/LIPIcs.SoCG.2026.78
Mapping Chemical Space: Topological Data Analysis of Chemical Latent Space with Mapper

Authors: Dhruv Meduri, Chuan-Shen Hu, Cong Shen, Kelin Xia, and Bei Wang

Published in: LIPIcs, Volume 367, 42nd International Symposium on Computational Geometry (SoCG 2026)

Abstract
The vast chemical space, encompassing virtually innumerable molecules and materials, presents both immense opportunities and significant challenges. The design and discovery of novel drugs and functional materials may be viewed as a search within this space; however, the sheer scale of potential candidates renders exhaustive exploration infeasible. To address this, we introduce Chemical Mapper, a framework that integrates topological data analysis with deep learning to enable the visual exploration and analysis of chemical latent spaces. At its core, Chemical Mapper employs mapper, a widely used tool in topological data analysis, to investigate the organizational principles of chemical latent spaces defined by molecular representations learned by geometric deep learning models. In doing so, Chemical Mapper not only highlights groups of molecular representations but also uncovers the relationships among them through linkages and branching structures. Our results show that Chemical Mapper reveals intrinsic patterns associated with molecular scaffolds, functional groups, and chemical properties, as well as the structural and functional evolutions of the molecules.
Cite as

Dhruv Meduri, Chuan-Shen Hu, Cong Shen, Kelin Xia, and Bei Wang. Mapping Chemical Space: Topological Data Analysis of Chemical Latent Space with Mapper. In 42nd International Symposium on Computational Geometry (SoCG 2026). Leibniz International Proceedings in Informatics (LIPIcs), Volume 367, pp. 78:1-78:20, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2026)

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@InProceedings{meduri_et_al:LIPIcs.SoCG.2026.78,
  author =	{Meduri, Dhruv and Hu, Chuan-Shen and Shen, Cong and Xia, Kelin and Wang, Bei},
  title =	{{Mapping Chemical Space: Topological Data Analysis of Chemical Latent Space with Mapper}},
  booktitle =	{42nd International Symposium on Computational Geometry (SoCG 2026)},
  pages =	{78:1--78:20},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-418-5},
  ISSN =	{1868-8969},
  year =	{2026},
  volume =	{367},
  editor =	{Ahn, Hee-Kap and Hoffmann, Michael and Nayyeri, Amir},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.SoCG.2026.78},
  URN =		{urn:nbn:de:0030-drops-258854},
  doi =		{10.4230/LIPIcs.SoCG.2026.78},
  annote =	{Keywords: Practice of computational topology, topological data analysis, applications in chemistry, mapper algorithm, high-dimensional data analysis, chemical spaces, geometric deep learning, latent space geometry}
}
Document
Academic Track
DOI: 10.4230/OASIcs.SAIA.2024.12
A View on Vulnerabilites: The Security Challenges of XAI (Academic Track)

Authors: Elisabeth Pachl, Fabian Langer, Thora Markert, and Jeanette Miriam Lorenz

Published in: OASIcs, Volume 126, Symposium on Scaling AI Assessments (SAIA 2024)

Abstract
Modern deep learning methods have long been considered as black-boxes due to their opaque decision-making processes. Explainable Artificial Intelligence (XAI), however, has turned the tables: it provides insight into how these models work, promoting transparency that is crucial for accountability. Yet, recent developments in adversarial machine learning have highlighted vulnerabilities in XAI methods, raising concerns about security, reliability and trustworthiness, particularly in sensitive areas like healthcare and autonomous systems. Awareness of the potential risks associated with XAI is needed as its adoption increases, driven in part by the need to enhance compliance to regulations. This survey provides a holistic perspective on the security and safety landscape surrounding XAI, categorizing research on adversarial attacks against XAI and the misuse of explainability to enhance attacks on AI systems, such as evasion and privacy breaches. Our contribution includes identifying current insecurities in XAI and outlining future research directions in adversarial XAI. This work serves as an accessible foundation and outlook to recognize potential research gaps and define future directions. It identifies data modalities, such as time-series or graph data, and XAI methods that have not been extensively investigated for vulnerabilities in current research.
Cite as

Elisabeth Pachl, Fabian Langer, Thora Markert, and Jeanette Miriam Lorenz. A View on Vulnerabilites: The Security Challenges of XAI (Academic Track). In Symposium on Scaling AI Assessments (SAIA 2024). Open Access Series in Informatics (OASIcs), Volume 126, pp. 12:1-12:23, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2025)

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@InProceedings{pachl_et_al:OASIcs.SAIA.2024.12,
  author =	{Pachl, Elisabeth and Langer, Fabian and Markert, Thora and Lorenz, Jeanette Miriam},
  title =	{{A View on Vulnerabilites: The Security Challenges of XAI}},
  booktitle =	{Symposium on Scaling AI Assessments (SAIA 2024)},
  pages =	{12:1--12:23},
  series =	{Open Access Series in Informatics (OASIcs)},
  ISBN =	{978-3-95977-357-7},
  ISSN =	{2190-6807},
  year =	{2025},
  volume =	{126},
  editor =	{G\"{o}rge, Rebekka and Haedecke, Elena and Poretschkin, Maximilian and Schmitz, Anna},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/OASIcs.SAIA.2024.12},
  URN =		{urn:nbn:de:0030-drops-227523},
  doi =		{10.4230/OASIcs.SAIA.2024.12},
  annote =	{Keywords: Explainability, XAI, Transparency, Adversarial Machine Learning, Security, Vulnerabilities}
}
Document
Position
DOI: 10.4230/TGDK.1.1.2
Large Language Models and Knowledge Graphs: Opportunities and Challenges

Authors: Jeff Z. Pan, Simon Razniewski, Jan-Christoph Kalo, Sneha Singhania, Jiaoyan Chen, Stefan Dietze, Hajira Jabeen, Janna Omeliyanenko, Wen Zhang, Matteo Lissandrini, Russa Biswas, Gerard de Melo, Angela Bonifati, Edlira Vakaj, Mauro Dragoni, and Damien Graux

Published in: TGDK, Volume 1, Issue 1 (2023): Special Issue on Trends in Graph Data and Knowledge. Transactions on Graph Data and Knowledge, Volume 1, Issue 1

Abstract
Large Language Models (LLMs) have taken Knowledge Representation - and the world - by storm. This inflection point marks a shift from explicit knowledge representation to a renewed focus on the hybrid representation of both explicit knowledge and parametric knowledge. In this position paper, we will discuss some of the common debate points within the community on LLMs (parametric knowledge) and Knowledge Graphs (explicit knowledge) and speculate on opportunities and visions that the renewed focus brings, as well as related research topics and challenges.
Cite as

Jeff Z. Pan, Simon Razniewski, Jan-Christoph Kalo, Sneha Singhania, Jiaoyan Chen, Stefan Dietze, Hajira Jabeen, Janna Omeliyanenko, Wen Zhang, Matteo Lissandrini, Russa Biswas, Gerard de Melo, Angela Bonifati, Edlira Vakaj, Mauro Dragoni, and Damien Graux. Large Language Models and Knowledge Graphs: Opportunities and Challenges. In Special Issue on Trends in Graph Data and Knowledge. Transactions on Graph Data and Knowledge (TGDK), Volume 1, Issue 1, pp. 2:1-2:38, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@Article{pan_et_al:TGDK.1.1.2,
  author =	{Pan, Jeff Z. and Razniewski, Simon and Kalo, Jan-Christoph and Singhania, Sneha and Chen, Jiaoyan and Dietze, Stefan and Jabeen, Hajira and Omeliyanenko, Janna and Zhang, Wen and Lissandrini, Matteo and Biswas, Russa and de Melo, Gerard and Bonifati, Angela and Vakaj, Edlira and Dragoni, Mauro and Graux, Damien},
  title =	{{Large Language Models and Knowledge Graphs: Opportunities and Challenges}},
  journal =	{Transactions on Graph Data and Knowledge},
  pages =	{2:1--2:38},
  year =	{2023},
  volume =	{1},
  number =	{1},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/TGDK.1.1.2},
  URN =		{urn:nbn:de:0030-drops-194766},
  doi =		{10.4230/TGDK.1.1.2},
  annote =	{Keywords: Large Language Models, Pre-trained Language Models, Knowledge Graphs, Ontology, Retrieval Augmented Language Models}
}
Document
RANDOM
DOI: 10.4230/LIPIcs.APPROX/RANDOM.2023.54
The Full Rank Condition for Sparse Random Matrices

Authors: Amin Coja-Oghlan, Jane Gao, Max Hahn-Klimroth, Joon Lee, Noela Müller, and Maurice Rolvien

Published in: LIPIcs, Volume 275, Approximation, Randomization, and Combinatorial Optimization. Algorithms and Techniques (APPROX/RANDOM 2023)

Abstract
We derive a sufficient condition for a sparse random matrix with given numbers of non-zero entries in the rows and columns having full row rank. Inspired by low-density parity check codes, the family of random matrices that we investigate is very general and encompasses both matrices over finite fields and {0,1}-matrices over the rationals. The proof combines statistical physics-inspired coupling techniques with local limit arguments.
Cite as

Amin Coja-Oghlan, Jane Gao, Max Hahn-Klimroth, Joon Lee, Noela Müller, and Maurice Rolvien. The Full Rank Condition for Sparse Random Matrices. In Approximation, Randomization, and Combinatorial Optimization. Algorithms and Techniques (APPROX/RANDOM 2023). Leibniz International Proceedings in Informatics (LIPIcs), Volume 275, pp. 54:1-54:14, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@InProceedings{cojaoghlan_et_al:LIPIcs.APPROX/RANDOM.2023.54,
  author =	{Coja-Oghlan, Amin and Gao, Jane and Hahn-Klimroth, Max and Lee, Joon and M\"{u}ller, Noela and Rolvien, Maurice},
  title =	{{The Full Rank Condition for Sparse Random Matrices}},
  booktitle =	{Approximation, Randomization, and Combinatorial Optimization. Algorithms and Techniques (APPROX/RANDOM 2023)},
  pages =	{54:1--54:14},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-296-9},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{275},
  editor =	{Megow, Nicole and Smith, Adam},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.APPROX/RANDOM.2023.54},
  URN =		{urn:nbn:de:0030-drops-188792},
  doi =		{10.4230/LIPIcs.APPROX/RANDOM.2023.54},
  annote =	{Keywords: random matrices, rank, finite fields, rationals}
}
Document
DOI: 10.4230/DagRep.12.9.150
Machine Learning for Science: Bridging Data-Driven and Mechanistic Modelling (Dagstuhl Seminar 22382)

Authors: Philipp Berens, Kyle Cranmer, Neil D. Lawrence, Ulrike von Luxburg, and Jessica Montgomery

Published in: Dagstuhl Reports, Volume 12, Issue 9 (2023)

Abstract
This report documents the programme and the outcomes of Dagstuhl Seminar 22382 "Machine Learning for Science: Bridging Data-Driven and Mechanistic Modelling". Today’s scientific challenges are characterised by complexity. Interconnected natural, technological, and human systems are influenced by forces acting across time- and spatial-scales, resulting in complex interactions and emergent behaviours. Understanding these phenomena - and leveraging scientific advances to deliver innovative solutions to improve society’s health, wealth, and well-being - requires new ways of analysing complex systems. The transformative potential of AI stems from its widespread applicability across disciplines, and will only be achieved through integration across research domains. AI for science is a rendezvous point. It brings together expertise from AI and application domains; combines modelling knowledge with engineering know-how; and relies on collaboration across disciplines and between humans and machines. Alongside technical advances, the next wave of progress in the field will come from building a community of machine learning researchers, domain experts, citizen scientists, and engineers working together to design and deploy effective AI tools. This report summarises the discussions from the seminar and provides a roadmap to suggest how different communities can collaborate to deliver a new wave of progress in AI and its application for scientific discovery.
Cite as

Philipp Berens, Kyle Cranmer, Neil D. Lawrence, Ulrike von Luxburg, and Jessica Montgomery. Machine Learning for Science: Bridging Data-Driven and Mechanistic Modelling (Dagstuhl Seminar 22382). In Dagstuhl Reports, Volume 12, Issue 9, pp. 150-199, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@Article{berens_et_al:DagRep.12.9.150,
  author =	{Berens, Philipp and Cranmer, Kyle and Lawrence, Neil D. and von Luxburg, Ulrike and Montgomery, Jessica},
  title =	{{Machine Learning for Science: Bridging Data-Driven and Mechanistic Modelling (Dagstuhl Seminar 22382)}},
  pages =	{150--199},
  journal =	{Dagstuhl Reports},
  ISSN =	{2192-5283},
  year =	{2023},
  volume =	{12},
  number =	{9},
  editor =	{Berens, Philipp and Cranmer, Kyle and Lawrence, Neil D. and von Luxburg, Ulrike and Montgomery, Jessica},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/DagRep.12.9.150},
  URN =		{urn:nbn:de:0030-drops-178125},
  doi =		{10.4230/DagRep.12.9.150},
  annote =	{Keywords: machine learning, artificial intelligence, life sciences, physical sciences, environmental sciences, simulation, causality, modelling}
}
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