# Molecular graph

## Papers overview

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2017

2017

- ICLR
- 2017

Neural networks that compute over graph structures are a natural fit for problems in a variety of domains, including natural… (More)

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2016

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2016

- Journal of Computer-Aided Molecular Design
- 2016

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug… (More)

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2005

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2005

- ICML
- 2005

We propose a new kernel function for attributed molecular graphs, which is based on the idea of computing an optimal assignment… (More)

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2005

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2005

- 2005

The Semantic Web can be viewed as one large “universal” RDF graph distributed across many Web pages. This is an impractical for… (More)

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2002

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2002

- Comput. J.
- 2002

A new graph similarity calculation procedure is introduced for comparing labeled graphs. Given a minimum similarity threshold… (More)

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2001

2001

- Journal of Chemical Information and Computer…
- 2001

We report on novel graph theoretical indices which are sensitive to the shapes of molecular graphs. In contrast to the Kier's… (More)

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2000

2000

- Journal of Chemical Information and Computer…
- 2000

Quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies use… (More)

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1995

1995

- Journal of Chemical Information and Computer…
- 1995

It is proved that any molecular graph invariant (that is any topological index) can be uniquely represented as (1) a linear… (More)

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1994

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1994

- Journal of Chemical Information and Computer…
- 1994

where r is the molecular graph13 considered, possessing N = N ( r ) vertices. Further, A is the ( N X N dimensional) adjacency… (More)

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1994

1994

- Graph Drawing
- 1994

Two graph invariants were encountered that form the link between (molecular) walk counts and eigenvalues of graph adjacency… (More)

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