A Hybrid Brain-Computer Interface Using Motor Imagery and SSVEP Based on Convolutional Neural Network

The key to electroencephalography (EEG)-based brain-computer interface (BCI) lies in neural decoding, and its accuracy can be improved by using hybrid BCI paradigms, that is, fusing multiple paradigms. However, hybrid BCIs usually require separate processing processes for EEG signals in each paradigm, which greatly reduces the efficiency of EEG feature extraction and the generalizability of the model. Here, we propose a two-stream convolutional neural network (TSCNN) based hybrid brain-computer interface. It combines steady-state visual evoked potential (SSVEP) and motor imagery (MI) paradigms. TSCNN automatically learns to extract EEG features in the two paradigms in the training process, and improves the decoding accuracy by 25.4% compared with the MI mode, and 2.6% compared with SSVEP mode in the test data. Moreover, the versatility of TSCNN is verified as it provides considerable performance in both single-mode (70.2% for MI, 93.0% for SSVEP) and hybrid-mode scenarios (95.6% for MI-SSVEP hybrid). Our work will facilitate the real-world applications of EEG-based BCI systems

Joint Learning of Label and Environment Causal Independence for Graph Out-of-Distribution Generalization

We tackle the problem of graph out-of-distribution (OOD) generalization. Existing graph OOD algorithms either rely on restricted assumptions or fail to exploit environment information in training data. In this work, we propose to simultaneously incorporate label and environment causal independence (LECI) to fully make use of label and environment information, thereby addressing the challenges faced by prior methods on identifying causal and invariant subgraphs. We further develop an adversarial training strategy to jointly optimize these two properties for casual subgraph discovery with theoretical guarantees. Extensive experiments and analysis show that LECI significantly outperforms prior methods on both synthetic and real-world datasets, establishing LECI as a practical and effective solution for graph OOD generalization

Stochastic Optimization of Areas UnderPrecision-Recall Curves with Provable Convergence

Areas under ROC (AUROC) and precision-recall curves (AUPRC) are common metrics for evaluating classification performance for imbalanced problems. Compared with AUROC, AUPRC is a more appropriate metric for highly imbalanced datasets. While stochastic optimization of AUROC has been studied extensively, principled stochastic optimization of AUPRC has been rarely explored. In this work, we propose a principled technical method to optimize AUPRC for deep learning. Our approach is based on maximizing the averaged precision (AP), which is an unbiased point estimator of AUPRC. We cast the objective into a sum of {\it dependent compositional functions} with inner functions dependent on random variables of the outer level. We propose efficient adaptive and non-adaptive stochastic algorithms named SOAP with {\it provable convergence guarantee under mild conditions} by leveraging recent advances in stochastic compositional optimization. Extensive experimental results on image and graph datasets demonstrate that our proposed method outperforms prior methods on imbalanced problems in terms of AUPRC. To the best of our knowledge, our work represents the first attempt to optimize AUPRC with provable convergence. The SOAP has been implemented in the libAUC library at~\url{https://libauc.org/}.Comment: 24 pages, 10 figure

Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction

We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains unresolved. Current methods construct graphs by establishing edges only between nearby nodes, thereby failing to faithfully capture infinite repeating patterns and distant interatomic interactions. In this work, we propose several innovations to overcome these limitations. First, we propose to model physics-principled interatomic potentials directly instead of only using distances as in many existing methods. These potentials include the Coulomb potential, London dispersion potential, and Pauli repulsion potential. Second, we model the complete set of potentials among all atoms, instead of only between nearby atoms as in existing methods. This is enabled by our approximations of infinite potential summations with provable error bounds. We further develop efficient algorithms to compute the approximations. Finally, we propose to incorporate our computations of complete interatomic potentials into message passing neural networks for representation learning. We perform experiments on the JARVIS and Materials Project benchmarks for evaluation. Results show that the use of interatomic potentials and complete interatomic potentials leads to consistent performance improvements with reasonable computational costs. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS)

QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum chemistry datasets focus on chemical properties and atomic forces, the ability to achieve accurate and efficient prediction of the Hamiltonian matrix is highly desired, as it is the most important and fundamental physical quantity that determines the quantum states of physical systems and chemical properties. In this work, we generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 2,399 molecular dynamics trajectories and 130,831 stable molecular geometries, based on the QM9 dataset. By designing benchmark tasks with various molecules, we show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules. Both the QH9 dataset and the baseline models are provided to the community through an open-source benchmark, which can be highly valuable for developing machine learning methods and accelerating molecular and materials design for scientific and technological applications. Our benchmark is publicly available at https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench.Comment: Accepted by NeurIPS 2023, Track on Datasets and Benchmark

Automated Data Augmentations for Graph Classification

Data augmentations are effective in improving the invariance of learning machines. We argue that the corechallenge of data augmentations lies in designing data transformations that preserve labels. This is relativelystraightforward for images, but much more challenging for graphs. In this work, we propose GraphAug, a novelautomated data augmentation method aiming at computing label-invariant augmentations for graph classification.Instead of using uniform transformations as in existing studies, GraphAug uses an automated augmentationmodel to avoid compromising critical label-related information of the graph, thereby producing label-invariantaugmentations at most times. To ensure label-invariance, we develop a training method based on reinforcementlearning to maximize an estimated label-invariance probability. Comprehensive experiments show that GraphAugoutperforms previous graph augmentation methods on various graph classification tasks

FedVision: An Online Visual Object Detection Platform Powered by Federated Learning

Visual object detection is a computer vision-based artificial intelligence (AI) technique which has many practical applications (e.g., fire hazard monitoring). However, due to privacy concerns and the high cost of transmitting video data, it is highly challenging to build object detection models on centrally stored large training datasets following the current approach. Federated learning (FL) is a promising approach to resolve this challenge. Nevertheless, there currently lacks an easy to use tool to enable computer vision application developers who are not experts in federated learning to conveniently leverage this technology and apply it in their systems. In this paper, we report FedVision - a machine learning engineering platform to support the development of federated learning powered computer vision applications. The platform has been deployed through a collaboration between WeBank and Extreme Vision to help customers develop computer vision-based safety monitoring solutions in smart city applications. Over four months of usage, it has achieved significant efficiency improvement and cost reduction while removing the need to transmit sensitive data for three major corporate customers. To the best of our knowledge, this is the first real application of FL in computer vision-based tasks