776 citations
- Université de MontréalCA16 papers
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- Mila - Quebec Artificial Intelligence InstituteCA9 papers
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- Polytechnique MontréalCA7 papers
- Peking UniversityCN6 papers
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- Centre National de la Recherche ScientifiqueFR5 papers
- Université du Québec à MontréalCA5 papers
- Ghent UniversityBE4 papers
6 papers · 2 filters
Implications of Topological Imbalance for Representation Learning on Biomedical Knowledge Graphs
Stephen Bonner, Ufuk Kirik, Ola Engkvist +2
Adoption of recently developed methods from machine learning has given rise to creation of drug-discovery knowledge graphs (KG) that utilize the interconnected nature of the domain…
Continual Learning via Local Module Composition
Oleksiy Ostapenko, Pau Rodriguez, Massimo Caccia +1
Modularity is a compelling solution to continual learning (CL), the problem of modeling sequences of related tasks. Learning and then composing modules to solve different tasks pro…
Unsupervised Path Representation Learning with Curriculum Negative Sampling
Sean Bin Yang, Chenjuan Guo, Jilin Hu +2
Path representations are critical in a variety of transportation applications, such as estimating path ranking in path recommendation systems and estimating path travel time in nav…
Self-supervised Graph-level Representation Learning with Local and Global Structure
Minghao Xu, Hang Wang, Bingbing Ni +2
This paper studies unsupervised/self-supervised whole-graph representation learning, which is critical in many tasks such as molecule properties prediction in drug and material dis…
Learning Gradient Fields for Molecular Conformation Generation
Chence Shi, Shitong Luo, Minkai Xu +1
We study a fundamental problem in computational chemistry known as molecular conformation generation, trying to predict stable 3D structures from 2D molecular graphs. Existing mach…
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming
Minkai Xu, Wujie Wang, Shitong Luo +4
Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two ste…