13 papers · ranked by Valyu relevance
Muhammad Umair, Young-Koo Lee
Graph data are pervasive worldwide, e.g., social networks, citation networks, and web graphs. A real-world graph can be huge and requires heavy computational and storage resources for processing. Various graph compression techniques have been presented to accelerate the processing time and utilize memory efficiently.…
Prathyush Poduval, Haleh Alimohamadi, Ali Zakeri, Farhad Imani + 3 more
'M. Hassan Najafi' 'Tony Givargis' 'Mohsen Imani'] Memorization is an essential functionality that enables today's machine learning algorithms to provide a high quality of learning and reasoning for each prediction. Memorization gives algorithms prior knowledge to keep the context and define confidence for their…
Luca Cappelletti, Tommaso Fontana, Elena Casiraghi, Vida Ravanmehr + 7 more
'Tiffany J. Callahan' 'Carlos Cano' 'Marcin P. Joachimiak' 'Christopher J. Mungall' 'Peter N. Robinson' 'Justin Reese' 'Giorgio Valentini'] Graph representation learning methods opened new avenues for addressing complex, real-world problems represented by graphs. However, many graphs used in these applications comprise…
Alexis Bénichou, Jean-Baptiste Masson, Christian L. Vestergaard, Fabrizio De Vico Fallani
Physical and functional constraints on biological networks lead to complex topological patterns across multiple scales in their organization. A particular type of higher-order network feature that has received considerable interest is network motifs, defined as statistically regular subgraphs. These may implement…
Van Thuy Hoang, Hyeon-Ju Jeon, Eun-Soon You, Yoewon Yoon + 3 more
Graphs are data structures that effectively represent relational data in the real world. Graph representation learning is a significant task since it could facilitate various downstream tasks, such as node classification, link prediction, etc. Graph representation learning aims to map graph entities to low-dimensional…
Xueyuan Chen, Shangzhe Li, Yanchun Liang
Due to the success observed in deep neural networks with contrastive learning, there has been a notable surge in research interest in graph contrastive learning, primarily attributed to its superior performance in graphs with limited labeled data. Within contrastive learning, the selection of a “view” dictates the…
Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy
In this work, we provide further development of the junction tree variational autoencoder (JT VAE) architecture in terms of implementation and application of the internal feature space of the model. Pretraining of JT VAE on a large dataset and further optimization with a regression model led to a latent space that can…
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Computational methods for predictive modeling have been increasingly utilized in the early stages of drug discovery to supplement high-throughput screening. The advent of highly efficient and complex machine learning architectures necessitates new methods of collating the plethora of topological, geometrical, and…
David Buterez, Jon Paul Janet, Steven Kiddle, Pietro Liò
We investigate the potential of graph neural networks for transfer learning and improving molecular property prediction on sparse and expensive to acquire high-fidelity data by leveraging low-fidelity measurements as an inexpensive proxy for a targeted property ofinterest. This problem arises in discovery processes…
Cailum Stienstra, Liam Hebert, Patrick Thomas, Alexander Haack + 2 more
Given that Infrared (IR) spectroscopy is a crucial tool in various chemical and forensic domains, improved in silico methods for predicting experimental spectra are needed due to the time and accuracy limitations of ab initio methods. We employ Graphormer, a graph neural network (GNN) transformer, to predict IR spectra…
Maria Boulougouri, Pierre Vandergheynst, Daniel Probst
Computational representation of molecules can take many forms, including graphs, stringencodings of graphs, binary vectors, or learned embeddings in the form of real-valued vectors. These representations are then used in downstream classification and regression tasks using a wide range of machine-learning models.…
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A directed graph (or digraph) consists of a finite vertex set 𝑉 and a set of ordered edges 𝐸 ⊆ 𝑉 × 𝑉, each edge (𝑢, 𝑣) indicating a one-way connection from 𝑢 (source) to 𝑣 (target). A bidirected graph is a generalization of an undirected graph where each edge is assigned a direction at each of its endpoints…
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Graph Neural Networks (GNNs) have emerged as a powerful tool in predicting molecular properties based on structural data. While GNNs excel in identifying local patterns within molecules, their ability to capture global properties remains limited due to inherent structural challenges such as oversmoothing and their…