Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond lengths and angles, are available, molecular property prediction tasks can be made more accurate. However, computing of 3D molecular geometries requires quantum calculations that are computationally prohibitive. For example, accurate calculation of 3D geometries of a small molecule requires hours of computing time using density functional theory (DFT). Here, we propose to predict the ground-state 3D geometries from molecular graphs using machine learning methods. To make this feasible, we develop a benchmark, known as Molecule3D, that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from DFT. We also provide a set of software tools for data processing, splitting, training, and evaluation, etc. Specifically, we propose to assess the error and validity of predicted geometries using four metrics. We implement two baseline methods that either predict the pairwise distance between atoms or atom coordinates in 3D space. Experimental results show that, compared with generating 3D geometries with RDKit, our method can achieve comparable prediction accuracy but with much smaller computational costs. Our Molecule3D is available as a module of the MoleculeX software library (https://github.com/divelab/MoleculeX).

On the Convergence of Tsetlin Machines for the AND and the OR Operators

The Tsetlin Machine (TM) is a novel machine-learning algorithm based on propositional logic, which has obtained state-of-the-art performance on several pattern recognition problems. In previous studies, the convergence properties of TM for 1-bit operation and XOR operation have been analyzed. To make the analyses for the basic digital operations complete, in this article, we analyze the convergence when input training samples follow AND and OR operators respectively. Our analyses reveal that the TM can converge almost surely to reproduce AND and OR operators, which are learnt from training data over an infinite time horizon. The analyses on AND and OR operators, together with the previously analysed 1-bit and XOR operations, complete the convergence analyses on basic operators in Boolean algebra.

LeViT-UNet: Make Faster Encoders with Transformer for Medical Image Segmentation

Medical image segmentation plays an essential role in developing computer-assisted diagnosis and therapy systems, yet still faces many challenges. In the past few years, the popular encoder-decoder architectures based on CNNs (e.g., U-Net) have been successfully applied in the task of medical image segmentation. However, due to the locality of convolution operations, they demonstrate limitations in learning global context and long-range spatial relations. Recently, several researchers try to introduce transformers to both the encoder and decoder components with promising results, but the efficiency requires further improvement due to the high computational complexity of transformers. In this paper, we propose LeViT-UNet, which integrates a LeViT Transformer module into the U-Net architecture, for fast and accurate medical image segmentation. Specifically, we use LeViT as the encoder of the LeViT-UNet, which better trades off the accuracy and efficiency of the Transformer block. Moreover, multi-scale feature maps from transformer blocks and convolutional blocks of LeViT are passed into the decoder via skip-connection, which can effectively reuse the spatial information of the feature maps. Our experiments indicate that the proposed LeViT-UNet achieves better performance comparing to various competing methods on several challenging medical image segmentation benchmarks including Synapse and ACDC. Code and models will be publicly available at https://github.com/apple1986/LeViT_UNet.

Fast Quantum Property Prediction via Deeper 2D and 3D Graph Networks

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 favorable since obtaining 3D equilibrium structures requires extremely expensive calculations. In this work, we design a deep graph neural network to predict quantum properties by directly learning from 2D molecular graphs. In addition, we propose a 3D graph neural network to learn from low-cost conformer sets, which can be obtained with open-source tools using an affordable budget. We employ our methods to participate in the 2021 KDD Cup on OGB Large-Scale Challenge (OGB-LSC), which aims to predict the HOMO-LUMO energy gap of molecules. Final evaluation results reveal that we are one of the winners with a mean absolute error of 0.1235 on the holdout test set. Our implementation is available as part of the MoleculeX package (https://github.com/divelab/MoleculeX).

Automated Seizure Detection and Seizure Type Classification From Electroencephalography With a Graph Neural Network and Self-Supervised Pre-Training

Automated seizure detection and classification from electroencephalography (EEG) can greatly improve the diagnosis and treatment of seizures. While prior studies mainly used convolutional neural networks (CNNs) that assume image-like structure in EEG signals or spectrograms, this modeling choice does not reflect the natural geometry of or connectivity between EEG electrodes. In this study, we propose modeling EEGs as graphs and present a graph neural network for automated seizure detection and classification. In addition, we leverage unlabeled EEG data using a self-supervised pre-training strategy. Our graph model with self-supervised pre-training significantly outperforms previous state-of-the-art CNN and Long Short-Term Memory (LSTM) models by 6.3 points (7.8%) in Area Under the Receiver Operating Characteristic curve (AUROC) for seizure detection and 6.3 points (9.2%) in weighted F1-score for seizure type classification. Ablation studies show that our graph-based modeling approach significantly outperforms existing CNN or LSTM models, and that self-supervision helps further improve the model performance. Moreover, we find that self-supervised pre-training substantially improves model performance on combined tonic seizures, a low-prevalence seizure type. Furthermore, our model interpretability analysis suggests that our model is better at identifying seizure regions compared to an existing CNN. In summary, our graph-based modeling approach integrates domain knowledge about EEG, sets a new state-of-the-art for seizure detection and classification on a large public dataset (5,499 EEG files), and provides better ability to identify seizure regions.

A Federated Learning Framework for Smart Grids: Securing Power Traces in Collaborative Learning

With the deployment of smart sensors and advancements in communication technologies, big data analytics have become vastly popular in the smart grid domain, informing stakeholders of the best power utilization strategy. However, these power-related data are stored and owned by different parties. For example, power consumption data are stored in numerous transformer stations across cities; mobility data of the population, which are important indicators of power consumption, are held by mobile companies. Direct data sharing might compromise party benefits, individual privacy and even national security. Inspired by the federated learning scheme from Google AI, we propose a federated learning framework for smart grids, which enables collaborative learning of power consumption patterns without leaking individual power traces. Horizontal federated learning is employed when data are scattered in the sample space; vertical federated learning, on the other hand, is designed for the case with data scattered in the feature space. Case studies show that, with proper encryption schemes such as Paillier encryption, the machine learning models constructed from the proposed framework are lossless, privacy-preserving and effective. Finally, the promising future of federated learning in other facets of the smart grid is discussed, including electric vehicles, distributed generation/consumption and integrated energy systems.

DIG: A Turnkey Library for Diving into Graph Deep Learning Research

Although there exist several libraries for deep learning on graphs, they are aiming at implementing basic operations for graph deep learning. In the research community, implementing and benchmarking various advanced tasks are still painful and time-consuming with existing libraries. To facilitate graph deep learning research, we introduce DIG: Dive into Graphs, a research-oriented library that integrates unified and extensible implementations of common graph deep learning algorithms for several advanced tasks. Currently, we consider graph generation, self-supervised learning on graphs, explainability of graph neural networks, and deep learning on 3D graphs. For each direction, we provide unified implementations of data interfaces, common algorithms, and evaluation metrics. Altogether, DIG is an extensible, open-source, and turnkey library for researchers to develop new methods and effortlessly compare with common baselines using widely used datasets and evaluation metrics. Source code and documentations are available at https://github.com/divelab/DIG/.

Sent2Matrix: Folding Character Sequences in Serpentine Manifolds for Two-Dimensional Sentence

We study text representation methods using deep models. Current methods, such as word-level embedding and character-level embedding schemes, treat texts as either a sequence of atomic words or a sequence of characters. These methods either ignore word morphologies or word boundaries. To overcome these limitations, we propose to convert texts into 2-D representations and develop the Sent2Matrix method. Our method allows for the explicit incorporation of both word morphologies and boundaries. When coupled with a novel serpentine padding method, our Sent2Matrix method leads to an interesting visualization in which 1-D character sequences are folded into 2-D serpentine manifolds. Notably, our method is the first attempt to represent texts in 2-D formats. Experimental results on text classification tasks shown that our method consistently outperforms prior embedding methods.

Spherical Message Passing for 3D Graph Networks

We consider representation learning from 3D graphs in which each node is associated with a spatial position in 3D. This is an under explored area of research, and a principled framework is currently lacking. In this work, we propose a generic framework, known as the 3D graph network (3DGN), to provide a unified interface at different levels of granularity for 3D graphs. Built on 3DGN, we propose the spherical message passing (SMP) as a novel and specific scheme for realizing the 3DGN framework in the spherical coordinate system (SCS). We conduct formal analyses and show that the relative location of each node in 3D graphs is uniquely defined in the SMP scheme. Thus, our SMP represents a complete and accurate architecture for learning from 3D graphs in the SCS. We derive physically-based representations of geometric information and propose the SphereNet for learning representations of 3D graphs. We show that existing 3D deep models can be viewed as special cases of the SphereNet. Experimental results demonstrate that the use of complete and accurate 3D information in 3DGN and SphereNet leads to significant performance improvements in prediction tasks.