相关论文: On Graph Neural Network Ensembles for Large-Scale …

In the technical report, we provide our solution for OGB-LSC 2022 Graph Regression Task. The target of this task is to predict the quantum chemical property, HOMO-LUMO gap for a given molecule on PCQM4Mv2 dataset. In the competition, we…

Molecular property prediction is gaining increasing attention due to its diverse applications. One task of particular interests and importance is to predict quantum chemical properties without 3D equilibrium structures. This is practically…

In this report, we (SuperHelix team) present our solution to KDD Cup 2021-PCQM4M-LSC, a large-scale quantum chemistry dataset on predicting HOMO-LUMO gap of molecules. Our solution, Lite Geometry Enhanced Molecular representation learning…

Previous works have demonstrated the importance of considering different modalities on molecules, each of which provide a varied granularity of information for downstream property prediction tasks. Our method combines variants of the recent…

Enabling effective and efficient machine learning (ML) over large-scale graph data (e.g., graphs with billions of edges) can have a great impact on both industrial and scientific applications. However, existing efforts to advance…

This technical report presents GPS++, the first-place solution to the Open Graph Benchmark Large-Scale Challenge (OGB-LSC 2022) for the PCQM4Mv2 molecular property prediction task. Our approach implements several key principles from the…

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN…

Effectively and efficiently deploying graph neural networks (GNNs) at scale remains one of the most challenging aspects of graph representation learning. Many powerful solutions have only ever been validated on comparatively small datasets,…

In this technical report, we present our solution of KDD Cup 2021 OGB Large-Scale Challenge - PCQM4M-LSC Track. We adopt Graphormer and ExpC as our basic models. We train each model by 8-fold cross-validation, and additionally train two…

We present the Open Graph Benchmark (OGB), a diverse set of challenging and realistic benchmark datasets to facilitate scalable, robust, and reproducible graph machine learning (ML) research. OGB datasets are large-scale, encompass multiple…

Molecular activity prediction is critical in drug design. Machine learning techniques such as kernel methods and random forests have been successful for this task. These models require fixed-size feature vectors as input while the molecules…

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

Properties of molecules are indicative of their functions and thus are useful in many applications. With the advances of deep learning methods, computational approaches for predicting molecular properties are gaining increasing momentum.…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

Aiming at two molecular graph datasets and one protein association subgraph dataset in OGB graph classification task, we design a graph neural network framework for graph classification task by introducing PAS(Pooling Architecture Search).…

Large multimodal models (LMMs) have exhibited proficiencies across many visual tasks. Although numerous well-known benchmarks exist to evaluate model performance, they increasingly have insufficient headroom. As such, there is a pressing…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

In recent years, Graph Neural Networks (GNNs) have become successful in molecular property prediction tasks such as toxicity analysis. However, due to the black-box nature of GNNs, their outputs can be concerning in high-stakes…

Research into deep learning models for molecular property prediction has primarily focused on the development of better Graph Neural Network (GNN) architectures. Though new GNN variants continue to improve performance, their modifications…

The integration of multi-omic data is pivotal for understanding complex diseases, but its high dimensionality and noise present significant challenges. Graph Neural Networks (GNNs) offer a robust framework for analyzing large-scale…