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Graph neural networks (GNNs) have been shown to be astonishingly capable models for molecular property prediction, particularly as surrogates for expensive density functional theory calculations of relaxed energy for novel material discovery. However, one limitation of GNNs in this context is the lack of useful uncertainty prediction methods, as this is critical to the material discovery pipeline. In this work, we show that uncertainty quantification for relaxed energy calculations is more complex than uncertainty quantification for other kinds of molecular property prediction, due to the effect that structure optimizations have on the error distribution. We propose that distribution-free techniques are more useful tools for assessing calibration, recalibrating, and developing uncertainty prediction methods for GNNs performing relaxed energy calculations. We also develop a relaxed energy task for evaluating uncertainty methods for equivariant GNNs, based on distribution-free recalibration and using the Open Catalyst Project dataset. We benchmark a set of popular uncertainty prediction methods on this task, and show that latent distance methods, with our novel improvements, are the most well-calibrated and economical approach for relaxed energy calculations. Finally, we demonstrate that our latent space distance method produces results which align with our expectations on a clustering example, and on specific equation of state and adsorbate coverage examples from outside the training dataset.

The approximate nearest neighbor search (ANNS) is a fundamental and essential component in data mining and information retrieval, with graph-based methodologies demonstrating superior performance compared to alternative approaches. Extensive research efforts have been dedicated to improving search efficiency by developing various graph-based indices, such as HNSW (Hierarchical Navigable Small World). However, the performance of HNSW and most graph-based indices become unacceptable when faced with a large number of real-time deletions, insertions, and updates. Furthermore, during update operations, HNSW can result in some data points becoming unreachable, a situation we refer to as the `unreachable points phenomenon'. This phenomenon could significantly affect the search accuracy of the graph in certain situations. To address these issues, we present efficient measures to overcome the shortcomings of HNSW, specifically addressing poor performance over long periods of delete and update operations and resolving the issues caused by the unreachable points phenomenon. Our proposed MN-RU algorithm effectively improves update efficiency and suppresses the growth rate of unreachable points, ensuring better overall performance and maintaining the integrity of the graph. Our results demonstrate that our methods outperform existing approaches. Furthermore, since our methods are based on HNSW, they can be easily integrated with existing indices widely used in the industrial field, making them practical for future real-world applications. Code is available at \url{//github.com/xwt1/MN-RU.git}

Spiking neural networks (SNNs), which mimic biological neural system to convey information via discrete spikes, are well known as brain-inspired models with excellent computing efficiency. By utilizing the surrogate gradient estimation for discrete spikes, learning-based SNN training methods that can achieve ultra-low inference latency (number of time-step) emerge recently. Nevertheless, due to the difficulty in deriving precise gradient estimation for discrete spikes using learning-based method, a distinct accuracy gap persists between SNN and its artificial neural networks (ANNs) counterpart. To address the aforementioned issue, we propose a blurred knowledge distillation (BKD) technique, which leverages random blurred SNN feature to restore and imitate the ANN feature. Note that, our BKD is applied upon the feature map right before the last layer of SNN, which can also mix with prior logits-based knowledge distillation for maximized accuracy boost. To our best knowledge, in the category of learning-based methods, our work achieves state-of-the-art performance for training SNNs on both static and neuromorphic datasets. On ImageNet dataset, BKDSNN outperforms prior best results by 4.51% and 0.93% with the network topology of CNN and Transformer respectively.

Recent speech enhancement methods based on convolutional neural networks (CNNs) and transformer have been demonstrated to efficaciously capture time-frequency (T-F) information on spectrogram. However, the correlation of each channels of speech features is failed to explore. Theoretically, each channel map of speech features obtained by different convolution kernels contains information with different scales demonstrating strong correlations. To fill this gap, we propose a novel dual-branch architecture named channel-aware dual-branch conformer (CADB-Conformer), which effectively explores the long range time and frequency correlations among different channels, respectively, to extract channel relation aware time-frequency information. Ablation studies conducted on DNS-Challenge 2020 dataset demonstrate the importance of channel feature leveraging while showing the significance of channel relation aware T-F information for speech enhancement. Extensive experiments also show that the proposed model achieves superior performance than recent methods with an attractive computational costs.

We propose CoNSAL (Combining Neural networks and Symbolic regression for Analytical Lyapunov function) to construct analytical Lyapunov functions for nonlinear dynamic systems. This framework contains a neural Lyapunov function and a symbolic regression component, where symbolic regression is applied to distill the neural network to precise analytical forms. Our approach utilizes symbolic regression not only as a tool for translation but also as a means to uncover counterexamples. This procedure terminates when no counterexamples are found in the analytical formulation. Compared with previous results, CoNSAL directly produces an analytical form of the Lyapunov function with improved interpretability in both the learning process and the final results. We apply CoNSAL to 2-D inverted pendulum, path following, Van Der Pol Oscillator, 3-D trig dynamics, 4-D rotating wheel pendulum, 6-D 3-bus power system, and demonstrate that our algorithm successfully finds their valid Lyapunov functions. Code examples are available at //github.com/HaohanZou/CoNSAL.

Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.

Graph neural networks (GNNs) have been proven to be effective in various network-related tasks. Most existing GNNs usually exploit the low-frequency signals of node features, which gives rise to one fundamental question: is the low-frequency information all we need in the real world applications? In this paper, we first present an experimental investigation assessing the roles of low-frequency and high-frequency signals, where the results clearly show that exploring low-frequency signal only is distant from learning an effective node representation in different scenarios. How can we adaptively learn more information beyond low-frequency information in GNNs? A well-informed answer can help GNNs enhance the adaptability. We tackle this challenge and propose a novel Frequency Adaptation Graph Convolutional Networks (FAGCN) with a self-gating mechanism, which can adaptively integrate different signals in the process of message passing. For a deeper understanding, we theoretically analyze the roles of low-frequency signals and high-frequency signals on learning node representations, which further explains why FAGCN can perform well on different types of networks. Extensive experiments on six real-world networks validate that FAGCN not only alleviates the over-smoothing problem, but also has advantages over the state-of-the-arts.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

Recently, graph neural networks (GNNs) have revolutionized the field of graph representation learning through effectively learned node embeddings, and achieved state-of-the-art results in tasks such as node classification and link prediction. However, current GNN methods are inherently flat and do not learn hierarchical representations of graphs---a limitation that is especially problematic for the task of graph classification, where the goal is to predict the label associated with an entire graph. Here we propose DiffPool, a differentiable graph pooling module that can generate hierarchical representations of graphs and can be combined with various graph neural network architectures in an end-to-end fashion. DiffPool learns a differentiable soft cluster assignment for nodes at each layer of a deep GNN, mapping nodes to a set of clusters, which then form the coarsened input for the next GNN layer. Our experimental results show that combining existing GNN methods with DiffPool yields an average improvement of 5-10% accuracy on graph classification benchmarks, compared to all existing pooling approaches, achieving a new state-of-the-art on four out of five benchmark data sets.

Deep neural networks (DNNs) have been found to be vulnerable to adversarial examples resulting from adding small-magnitude perturbations to inputs. Such adversarial examples can mislead DNNs to produce adversary-selected results. Different attack strategies have been proposed to generate adversarial examples, but how to produce them with high perceptual quality and more efficiently requires more research efforts. In this paper, we propose AdvGAN to generate adversarial examples with generative adversarial networks (GANs), which can learn and approximate the distribution of original instances. For AdvGAN, once the generator is trained, it can generate adversarial perturbations efficiently for any instance, so as to potentially accelerate adversarial training as defenses. We apply AdvGAN in both semi-whitebox and black-box attack settings. In semi-whitebox attacks, there is no need to access the original target model after the generator is trained, in contrast to traditional white-box attacks. In black-box attacks, we dynamically train a distilled model for the black-box model and optimize the generator accordingly. Adversarial examples generated by AdvGAN on different target models have high attack success rate under state-of-the-art defenses compared to other attacks. Our attack has placed the first with 92.76% accuracy on a public MNIST black-box attack challenge.