Demonstration venue · read-only. Every page can be browsed; the buttons that would change it are switched off. Create an account to run TaxoReview on your own data. A simulation from public publication records: the people listed were not invited and did not agree to review.
? Tutorial for this page

Nia Dickson

dblp:375/7313 · DBLP profile ↗
← Back
1ranked-venue papers
0as first author
1since 2021 · last 2024
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Artificial intelligence
1 paper
Graph learning · 80% Language models and text generation · 20%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 7 heaviest of 8, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Graph learning
graph foundation model
0.812024
On the Scalability of GNNs for Molecular Graphs · NeurIPS 2024
Machine learning › Graph learning
graph neural network
0.812024
On the Scalability of GNNs for Molecular Graphs · NeurIPS 2024
Machine learning › Graph learning
molecular graph
0.812024
On the Scalability of GNNs for Molecular Graphs · NeurIPS 2024
Machine learning › Graph learning › molecular representation learning › molecular graph learning
molecular property prediction
0.812024
On the Scalability of GNNs for Molecular Graphs · NeurIPS 2024
Natural language and speech › Language models and text generation › language modeling
scaling behavior
0.812024
On the Scalability of GNNs for Molecular Graphs · NeurIPS 2024
Bioinformatics and computational biology
drug discovery
0.812024
On the Scalability of GNNs for Molecular Graphs · NeurIPS 2024
Bioinformatics and computational biology › molecular informatics
molecular representation learning
0.812024
On the Scalability of GNNs for Molecular Graphs · NeurIPS 2024

Methods — techniques the papers use, named apart from their topics

supervised pretraining · 1.5message passing · 1.5graph transformer · 1.5fine-tuning · 1.5
YearPublicationVenuePosition
2024 On the Scalability of GNNs for Molecular Graphs
abstract
Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However, structure-based architectures such as Graph Neural Networks (GNNs) are yet to show the benefits of scale mainly due to lower efficiency of sparse operations, large data requirements, and lack of clarity about the effectiveness of various architectures. We address this drawback of GNNs by studying their scaling behavior. Specifically, we analyze message-passing networks, graph Transformers, and hybrid architectures on the largest public collection of 2D molecular graphs for supervised pretraining. For the first time, we observe that GNNs benefit tremendously from the increasing scale of depth, width, number of molecules and associated labels. A major factor is the diversity of the pretraining data that comprises thousands of labels per molecule derived from bio-assays, quantum simulations, transcriptomics and phenomic imaging. We further demonstrate strong finetuning scaling behavior on 38 highly competitive downstream tasks, outclassing previous large models. This gives rise to MolGPS, a new graph foundation model that allows to navigate the chemical space, outperforming the previous state-of-the-arts on 26 out the 38 downstream tasks. We hope that our work paves the way for an era where foundational GNNs drive pharmaceutical drug discovery.
Maciej Sypetkowski, Frederik Wenkel, Farimah Poursafaei, Nia Dickson, Karush Suri, Philip Fradkin, Dominique Beaini
NeurIPS4