相关论文: Denoise Pretraining on Nonequilibrium Molecules fo…

Neural networks predictions are unreliable when the input sample is out of the training distribution or corrupted by noise. Being able to detect such failures automatically is fundamental to integrate deep learning algorithms into robotics.…

The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning models like graph neural networks (GNNs), have shown…

Deep neural networks (DNNs) with noisy weights, which we refer to as noisy neural networks (NoisyNNs), arise from the training and inference of DNNs in the presence of noise. NoisyNNs emerge in many new applications, including the wireless…

Learning expressive molecular representations is crucial to facilitate the accurate prediction of molecular properties. Despite the significant advancement of graph neural networks (GNNs) in molecular representation learning, they generally…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Recent advances in reconstruction methods for inverse problems leverage powerful data-driven models, e.g., deep neural networks. These techniques have demonstrated state-of-the-art performances for several imaging tasks, but they often do…

The accurate identification of brain tumors from magnetic resonance imaging (MRI) is essential for timely diagnosis and effective therapeutic intervention. While deep convolutional neural networks (CNNs), particularly those pre-trained on…

Deep neural networks (DNNs) have made a revolution in numerous fields during the last decade. However, in tasks with high safety requirements, such as medical or autonomous driving applications, providing an assessment of the models…

Recently, Graph Neural Networks (GNNs) have become state-of-the-art algorithms for analyzing non-euclidean graph data. However, to realize efficient GNN training is challenging, especially on large graphs. The reasons are many-folded: 1)…

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

Good weight initialization serves as an effective measure to reduce the training cost of a deep neural network (DNN) model. The choice of how to initialize parameters is challenging and may require manual tuning, which can be time-consuming…

The large computing and memory cost of deep neural networks (DNNs) often precludes their use in resource-constrained devices. Quantizing the parameters and operations to lower bit-precision offers substantial memory and energy savings for…

Distributed renewable generation, elastic loads, and purposeful manipulation of meter readings challenge the monitoring and control of today's power systems (PS). In this context, to maintain a comprehensive view of the system in real time,…

Neural network potentials (NNPs) are crucial for accelerating computational materials science by surrogating density functional theory (DFT) calculations. Improving their accuracy is possible through pre-training and fine-tuning, where an…

At its core, Quantum Mechanics is a theory developed to describe fundamental observations in the spectroscopy of solids and gases. Despite these practical roots, however, quantum theory is infamous for being highly counterintuitive, largely…

Graph Neural Networks (GNNs) are widely applied to graph learning problems such as node classification. When scaling up the underlying graphs of GNNs to a larger size, we are forced to either train on the complete graph and keep the full…

Deep neural networks (DNNs) are becoming increasingly deeper, wider, and non-linear due to the growing demands on prediction accuracy and analysis quality. When training a DNN model, the intermediate activation data must be saved in the…

The feasibility of variational quantum algorithms, the most popular correspondent of neural networks on noisy, near-term quantum hardware, is highly impacted by the circuit depth of the involved parametrized quantum circuits (PQCs). Higher…