Daily Papers

The informational synthesis of neural structures, processes, parameters and characteristics that allow a unified description and modeling as neural machines of natural and artificial neural systems is presented. The general informational parameters as the global quantitative measure of the neural systems computing potential as absolute and relative neural power were proposed. Neural information organizing and processing follows the way in which nature manages neural information by developing functions, functionalities and circuits related to different internal or peripheral components and also to the whole system through a non-deterministic memorization, fragmentation and aggregation of afferent and efferent information, deep neural information processing representing multiple alternations of fragmentation and aggregation stages. The relevant neural characteristics were integrated into a neural machine type model that incorporates unitary also peripheral or interface components as the central ones. The proposed approach allows overcoming the technical constraints in artificial computational implementations of neural information processes and also provides a more relevant description of natural ones.

While Large Language Models (LLMs) demonstrate impressive capabilities in text generation, we find that their ability has yet to be generalized to music, humanity's creative language. We introduce ChatMusician, an open-source LLM that integrates intrinsic musical abilities. It is based on continual pre-training and finetuning LLaMA2 on a text-compatible music representation, ABC notation, and the music is treated as a second language. ChatMusician can understand and generate music with a pure text tokenizer without any external multi-modal neural structures or tokenizers. Interestingly, endowing musical abilities does not harm language abilities, even achieving a slightly higher MMLU score. Our model is capable of composing well-structured, full-length music, conditioned on texts, chords, melodies, motifs, musical forms, etc, surpassing GPT-4 baseline. On our meticulously curated college-level music understanding benchmark, MusicTheoryBench, ChatMusician surpasses LLaMA2 and GPT-3.5 on zero-shot setting by a noticeable margin. Our work reveals that LLMs can be an excellent compressor for music, but there remains significant territory to be conquered. We release our 4B token music-language corpora MusicPile, the collected MusicTheoryBench, code, model and demo in GitHub.

We present SAM4EM, a novel approach for 3D segmentation of complex neural structures in electron microscopy (EM) data by leveraging the Segment Anything Model (SAM) alongside advanced fine-tuning strategies. Our contributions include the development of a prompt-free adapter for SAM using two stage mask decoding to automatically generate prompt embeddings, a dual-stage fine-tuning method based on Low-Rank Adaptation (LoRA) for enhancing segmentation with limited annotated data, and a 3D memory attention mechanism to ensure segmentation consistency across 3D stacks. We further release a unique benchmark dataset for the segmentation of astrocytic processes and synapses. We evaluated our method on challenging neuroscience segmentation benchmarks, specifically targeting mitochondria, glia, and synapses, with significant accuracy improvements over state-of-the-art (SOTA) methods, including recent SAM-based adapters developed for the medical domain and other vision transformer-based approaches. Experimental results indicate that our approach outperforms existing solutions in the segmentation of complex processes like glia and post-synaptic densities. Our code and models are available at https://github.com/Uzshah/SAM4EM.

Deep learning is a group of exciting new technologies for neural networks. Through a combination of advanced training techniques and neural network architectural components, it is now possible to create neural networks that can handle tabular data, images, text, and audio as both input and output. Deep learning allows a neural network to learn hierarchies of information in a way that is like the function of the human brain. This course will introduce the student to classic neural network structures, Convolution Neural Networks (CNN), Long Short-Term Memory (LSTM), Gated Recurrent Neural Networks (GRU), General Adversarial Networks (GAN), and reinforcement learning. Application of these architectures to computer vision, time series, security, natural language processing (NLP), and data generation will be covered. High-Performance Computing (HPC) aspects will demonstrate how deep learning can be leveraged both on graphical processing units (GPUs), as well as grids. Focus is primarily upon the application of deep learning to problems, with some introduction to mathematical foundations. Readers will use the Python programming language to implement deep learning using Google TensorFlow and Keras. It is not necessary to know Python prior to this book; however, familiarity with at least one programming language is assumed.

Training heuristics greatly improve various image classification model accuracies~he2018bag. Object detection models, however, have more complex neural network structures and optimization targets. The training strategies and pipelines dramatically vary among different models. In this works, we explore training tweaks that apply to various models including Faster R-CNN and YOLOv3. These tweaks do not change the model architectures, therefore, the inference costs remain the same. Our empirical results demonstrate that, however, these freebies can improve up to 5% absolute precision compared to state-of-the-art baselines.

Despite superior reasoning prowess demonstrated by Large Language Models (LLMs) with Chain-of-Thought (CoT) prompting, a lack of understanding prevails around the internal mechanisms of the models that facilitate CoT generation. This work investigates the neural sub-structures within LLMs that manifest CoT reasoning from a mechanistic point of view. From an analysis of LLaMA-2 7B applied to multistep reasoning over fictional ontologies, we demonstrate that LLMs deploy multiple parallel pathways of answer generation for step-by-step reasoning. These parallel pathways provide sequential answers from the input question context as well as the generated CoT. We observe a striking functional rift in the middle layers of the LLM. Token representations in the initial half remain strongly biased towards the pretraining prior, with the in-context taking over abruptly in the later half. This internal phase shift manifests in different functional components: attention heads that write the answer token predominantly appear in the later half, attention heads that move information along ontological relationships appear exclusively in the initial half, and so on. To the best of our knowledge, this is the first attempt towards mechanistic investigation of CoT reasoning in LLMs.

The exponential growth in numbers of parameters of neural networks over the past years has been accompanied by an increase in performance across several fields. However, due to their sheer size, the networks not only became difficult to interpret but also problematic to train and use in real-world applications, since hardware requirements increased accordingly. Tackling both issues, we present a novel approach that either drops a neural network's initial weights or inverts their respective sign. Put simply, a network is trained by weight selection and inversion without changing their absolute values. Our contribution extends previous work on masking by additionally sign-inverting the initial weights and follows the findings of the Lottery Ticket Hypothesis. Through this extension and adaptations of initialization methods, we achieve a pruning rate of up to 99%, while still matching or exceeding the performance of various baseline and previous models. Our approach has two main advantages. First, and most notable, signed Supermask models drastically simplify a model's structure, while still performing well on given tasks. Second, by reducing the neural network to its very foundation, we gain insights into which weights matter for performance. The code is available on GitHub.

Neural Radiance Fields (NeRFs) have emerged as a groundbreaking paradigm for representing 3D objects and scenes by encoding shape and appearance information into the weights of a neural network. Recent studies have demonstrated that these weights can be used as input for frameworks designed to address deep learning tasks; however, such frameworks require NeRFs to adhere to a specific, predefined architecture. In this paper, we introduce the first framework capable of processing NeRFs with diverse architectures and performing inference on architectures unseen at training time. We achieve this by training a Graph Meta-Network within an unsupervised representation learning framework, and show that a contrastive objective is conducive to obtaining an architecture-agnostic latent space. In experiments conducted across 13 NeRF architectures belonging to three families (MLPs, tri-planes, and, for the first time, hash tables), our approach demonstrates robust performance in classification, retrieval, and language tasks involving multiple architectures, even unseen at training time, while also matching or exceeding the results of existing frameworks limited to single architectures.

Synthesis and reconstruction of 3D human head has gained increasing interests in computer vision and computer graphics recently. Existing state-of-the-art 3D generative adversarial networks (GANs) for 3D human head synthesis are either limited to near-frontal views or hard to preserve 3D consistency in large view angles. We propose PanoHead, the first 3D-aware generative model that enables high-quality view-consistent image synthesis of full heads in 360^circ with diverse appearance and detailed geometry using only in-the-wild unstructured images for training. At its core, we lift up the representation power of recent 3D GANs and bridge the data alignment gap when training from in-the-wild images with widely distributed views. Specifically, we propose a novel two-stage self-adaptive image alignment for robust 3D GAN training. We further introduce a tri-grid neural volume representation that effectively addresses front-face and back-head feature entanglement rooted in the widely-adopted tri-plane formulation. Our method instills prior knowledge of 2D image segmentation in adversarial learning of 3D neural scene structures, enabling compositable head synthesis in diverse backgrounds. Benefiting from these designs, our method significantly outperforms previous 3D GANs, generating high-quality 3D heads with accurate geometry and diverse appearances, even with long wavy and afro hairstyles, renderable from arbitrary poses. Furthermore, we show that our system can reconstruct full 3D heads from single input images for personalized realistic 3D avatars.

Linear relaxation based perturbation analysis (LiRPA) for neural networks, which computes provable linear bounds of output neurons given a certain amount of input perturbation, has become a core component in robustness verification and certified defense. The majority of LiRPA-based methods focus on simple feed-forward networks and need particular manual derivations and implementations when extended to other architectures. In this paper, we develop an automatic framework to enable perturbation analysis on any neural network structures, by generalizing existing LiRPA algorithms such as CROWN to operate on general computational graphs. The flexibility, differentiability and ease of use of our framework allow us to obtain state-of-the-art results on LiRPA based certified defense on fairly complicated networks like DenseNet, ResNeXt and Transformer that are not supported by prior works. Our framework also enables loss fusion, a technique that significantly reduces the computational complexity of LiRPA for certified defense. For the first time, we demonstrate LiRPA based certified defense on Tiny ImageNet and Downscaled ImageNet where previous approaches cannot scale to due to the relatively large number of classes. Our work also yields an open-source library for the community to apply LiRPA to areas beyond certified defense without much LiRPA expertise, e.g., we create a neural network with a probably flat optimization landscape by applying LiRPA to network parameters. Our opensource library is available at https://github.com/KaidiXu/auto_LiRPA.

Given the ever-increasing size of modern neural networks, the significance of sparse architectures has surged due to their accelerated inference speeds and minimal memory demands. When it comes to global pruning techniques, Iterative Magnitude Pruning (IMP) still stands as a state-of-the-art algorithm despite its simple nature, particularly in extremely sparse regimes. In light of the recent finding that the two successive matching IMP solutions are linearly connected without a loss barrier, we propose Sparse Weight Averaging with Multiple Particles (SWAMP), a straightforward modification of IMP that achieves performance comparable to an ensemble of two IMP solutions. For every iteration, we concurrently train multiple sparse models, referred to as particles, using different batch orders yet the same matching ticket, and then weight average such models to produce a single mask. We demonstrate that our method consistently outperforms existing baselines across different sparsities through extensive experiments on various data and neural network structures.

Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown to be successful. However, unlike these finite atom arrangements, crystal structures are infinitely repeating, periodic arrangements of atoms, whose fully connected attention results in infinitely connected attention. In this work, we show that this infinitely connected attention can lead to a computationally tractable formulation, interpreted as neural potential summation, that performs infinite interatomic potential summations in a deeply learned feature space. We then propose a simple yet effective Transformer-based encoder architecture for crystal structures called Crystalformer. Compared to an existing Transformer-based model, the proposed model requires only 29.4% of the number of parameters, with minimal modifications to the original Transformer architecture. Despite the architectural simplicity, the proposed method outperforms state-of-the-art methods for various property regression tasks on the Materials Project and JARVIS-DFT datasets.

The ability to computationally generate novel yet physically foldable protein structures could lead to new biological discoveries and new treatments targeting yet incurable diseases. Despite recent advances in protein structure prediction, directly generating diverse, novel protein structures from neural networks remains difficult. In this work, we present a new diffusion-based generative model that designs protein backbone structures via a procedure that mirrors the native folding process. We describe protein backbone structure as a series of consecutive angles capturing the relative orientation of the constituent amino acid residues, and generate new structures by denoising from a random, unfolded state towards a stable folded structure. Not only does this mirror how proteins biologically twist into energetically favorable conformations, the inherent shift and rotational invariance of this representation crucially alleviates the need for complex equivariant networks. We train a denoising diffusion probabilistic model with a simple transformer backbone and demonstrate that our resulting model unconditionally generates highly realistic protein structures with complexity and structural patterns akin to those of naturally-occurring proteins. As a useful resource, we release the first open-source codebase and trained models for protein structure diffusion.

Recursive Neural Networks (RvNNs), which compose sequences according to their underlying hierarchical syntactic structure, have performed well in several natural language processing tasks compared to similar models without structural biases. However, traditional RvNNs are incapable of inducing the latent structure in a plain text sequence on their own. Several extensions have been proposed to overcome this limitation. Nevertheless, these extensions tend to rely on surrogate gradients or reinforcement learning at the cost of higher bias or variance. In this work, we propose Continuous Recursive Neural Network (CRvNN) as a backpropagation-friendly alternative to address the aforementioned limitations. This is done by incorporating a continuous relaxation to the induced structure. We demonstrate that CRvNN achieves strong performance in challenging synthetic tasks such as logical inference and ListOps. We also show that CRvNN performs comparably or better than prior latent structure models on real-world tasks such as sentiment analysis and natural language inference.

Programming language processing (similar to natural language processing) is a hot research topic in the field of software engineering; it has also aroused growing interest in the artificial intelligence community. However, different from a natural language sentence, a program contains rich, explicit, and complicated structural information. Hence, traditional NLP models may be inappropriate for programs. In this paper, we propose a novel tree-based convolutional neural network (TBCNN) for programming language processing, in which a convolution kernel is designed over programs' abstract syntax trees to capture structural information. TBCNN is a generic architecture for programming language processing; our experiments show its effectiveness in two different program analysis tasks: classifying programs according to functionality, and detecting code snippets of certain patterns. TBCNN outperforms baseline methods, including several neural models for NLP.

Modern neural networks rely on generic activation functions (ReLU, GELU, SiLU) that ignore the mathematical structure inherent in scientific data. We propose Neuro-Symbolic Activation Discovery, a framework that uses Genetic Programming to extract interpretable mathematical formulas from data and inject them as custom activation functions. Our key contribution is the discovery of a Geometric Transfer phenomenon: activation functions learned from particle physics data successfully generalize to ecological classification, outperforming standard activations (ReLU, GELU, SiLU) in both accuracy and parameter efficiency. On the Forest Cover dataset, our Hybrid Transfer model achieves 82.4% accuracy with only 5,825 parameters, compared to 83.4% accuracy requiring 31,801 parameters for a conventional heavy network -- a 5.5x parameter reduction with only 1% accuracy loss. We introduce a Parameter Efficiency Score (E_{param} = AUC / log_{10}(Params)) and demonstrate that lightweight hybrid architectures consistently achieve 18-21% higher efficiency than over-parameterized baselines. Crucially, we establish boundary conditions: while Physics to Ecology transfer succeeds (both involve continuous Euclidean measurements), Physics to Text transfer fails (discrete word frequencies require different mathematical structures). Our work opens pathways toward domain-specific activation libraries for efficient scientific machine learning.

In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting thermal and structural properties, but traditional computation is often expensive. This paper introduces CartNet, a novel graph neural network (GNN) for efficiently predicting crystal properties by encoding atomic geometry into Cartesian coordinates alongside the crystal temperature. CartNet integrates a neighbour equalization technique to emphasize covalent and contact interactions, and a Cholesky-based head to ensure valid ADP predictions. We also propose a rotational SO(3) data augmentation strategy during training to handle unseen orientations. An ADP dataset with over 200,000 experimental crystal structures from the Cambridge Structural Database (CSD) was curated to validate the approach. CartNet significantly reduces computational costs and outperforms existing methods in ADP prediction by 10.87%, while delivering a 34.77% improvement over theoretical approaches. We further evaluated CartNet on other datasets covering formation energy, band gap, total energy, energy above the convex hull, bulk moduli, and shear moduli, achieving 7.71% better results on the Jarvis Dataset and 13.16% on the Materials Project Dataset. These gains establish CartNet as a state-of-the-art solution for diverse crystal property predictions. Project website and online demo: https://www.ee.ub.edu/cartnet

Modern neural recording techniques allow neuroscientists to obtain spiking activity of multiple neurons from different brain regions over long time periods, which requires new statistical methods to be developed for understanding structure of the large-scale data. In this paper, we develop a bi-clustering method to cluster the neural spiking activity spatially and temporally, according to their low-dimensional latent structures. The spatial (neuron) clusters are defined by the latent trajectories within each neural population, while the temporal (state) clusters are defined by (populationally) synchronous local linear dynamics shared with different periods. To flexibly extract the bi-clustering structure, we build the model non-parametrically, and develop an efficient Markov chain Monte Carlo (MCMC) algorithm to sample the posterior distributions of model parameters. Validating our proposed MCMC algorithm through simulations, we find the method can recover unknown parameters and true bi-clustering structures successfully. We then apply the proposed bi-clustering method to multi-regional neural recordings under different experiment settings, where we find that simultaneously considering latent trajectories and spatial-temporal clustering structures can provide us with a more accurate and interpretable result. Overall, the proposed method provides scientific insights for large-scale (counting) time series with elongated recording periods, and it can potentially have application beyond neuroscience.

Sparsity in the structure of Neural Networks can lead to less energy consumption, less memory usage, faster computation times on convenient hardware, and automated machine learning. If sparsity gives rise to certain kinds of structure, it can explain automatically obtained features during learning. We provide insights into experiments in which we show how sparsity can be achieved through prior initialization, pruning, and during learning, and answer questions on the relationship between the structure of Neural Networks and their performance. This includes the first work of inducing priors from network theory into Recurrent Neural Networks and an architectural performance prediction during a Neural Architecture Search. Within our experiments, we show how magnitude class blinded pruning achieves 97.5% on MNIST with 80% compression and re-training, which is 0.5 points more than without compression, that magnitude class uniform pruning is significantly inferior to it and how a genetic search enhanced with performance prediction achieves 82.4% on CIFAR10. Further, performance prediction for Recurrent Networks learning the Reber grammar shows an R^2 of up to 0.81 given only structural information.

We propose a new method for learning the structure of convolutional neural networks (CNNs) that is more efficient than recent state-of-the-art methods based on reinforcement learning and evolutionary algorithms. Our approach uses a sequential model-based optimization (SMBO) strategy, in which we search for structures in order of increasing complexity, while simultaneously learning a surrogate model to guide the search through structure space. Direct comparison under the same search space shows that our method is up to 5 times more efficient than the RL method of Zoph et al. (2018) in terms of number of models evaluated, and 8 times faster in terms of total compute. The structures we discover in this way achieve state of the art classification accuracies on CIFAR-10 and ImageNet.

Neural populations exhibit latent dynamical structures that drive time-evolving spiking activities, motivating the search for models that capture both intrinsic network dynamics and external unobserved influences. In this work, we introduce LangevinFlow, a sequential Variational Auto-Encoder where the time evolution of latent variables is governed by the underdamped Langevin equation. Our approach incorporates physical priors -- such as inertia, damping, a learned potential function, and stochastic forces -- to represent both autonomous and non-autonomous processes in neural systems. Crucially, the potential function is parameterized as a network of locally coupled oscillators, biasing the model toward oscillatory and flow-like behaviors observed in biological neural populations. Our model features a recurrent encoder, a one-layer Transformer decoder, and Langevin dynamics in the latent space. Empirically, our method outperforms state-of-the-art baselines on synthetic neural populations generated by a Lorenz attractor, closely matching ground-truth firing rates. On the Neural Latents Benchmark (NLB), the model achieves superior held-out neuron likelihoods (bits per spike) and forward prediction accuracy across four challenging datasets. It also matches or surpasses alternative methods in decoding behavioral metrics such as hand velocity. Overall, this work introduces a flexible, physics-inspired, high-performing framework for modeling complex neural population dynamics and their unobserved influences.

Driven by the appealing properties of neural fields for storing and communicating 3D data, the problem of directly processing them to address tasks such as classification and part segmentation has emerged and has been investigated in recent works. Early approaches employ neural fields parameterized by shared networks trained on the whole dataset, achieving good task performance but sacrificing reconstruction quality. To improve the latter, later methods focus on individual neural fields parameterized as large Multi-Layer Perceptrons (MLPs), which are, however, challenging to process due to the high dimensionality of the weight space, intrinsic weight space symmetries, and sensitivity to random initialization. Hence, results turn out significantly inferior to those achieved by processing explicit representations, e.g., point clouds or meshes. In the meantime, hybrid representations, in particular based on tri-planes, have emerged as a more effective and efficient alternative to realize neural fields, but their direct processing has not been investigated yet. In this paper, we show that the tri-plane discrete data structure encodes rich information, which can be effectively processed by standard deep-learning machinery. We define an extensive benchmark covering a diverse set of fields such as occupancy, signed/unsigned distance, and, for the first time, radiance fields. While processing a field with the same reconstruction quality, we achieve task performance far superior to frameworks that process large MLPs and, for the first time, almost on par with architectures handling explicit representations.

Discovering causal structures from data is a challenging inference problem of fundamental importance in all areas of science. The appealing properties of neural networks have recently led to a surge of interest in differentiable neural network-based methods for learning causal structures from data. So far, differentiable causal discovery has focused on static datasets of observational or fixed interventional origin. In this work, we introduce an active intervention targeting (AIT) method which enables a quick identification of the underlying causal structure of the data-generating process. Our method significantly reduces the required number of interactions compared with random intervention targeting and is applicable for both discrete and continuous optimization formulations of learning the underlying directed acyclic graph (DAG) from data. We examine the proposed method across multiple frameworks in a wide range of settings and demonstrate superior performance on multiple benchmarks from simulated to real-world data.

Deep Neural Networks (DNNs) have been a large driver and enabler for AI breakthroughs in recent years. These models have been getting larger in their attempt to become more accurate and tackle new upcoming use-cases, including AR/VR and intelligent assistants. However, the training process of such large models is a costly and time-consuming process, which typically yields a single model to fit all targets. To mitigate this, various techniques have been proposed in the literature, including pruning, sparsification or quantization of the model weights and updates. While able to achieve high compression rates, they often incur computational overheads or accuracy penalties. Alternatively, factorization methods have been leveraged to incorporate low-rank compression in the training process. Similarly, such techniques (e.g.,~SVD) frequently rely on the computationally expensive decomposition of layers and are potentially sub-optimal for non-linear models, such as DNNs. In this work, we take a further step in designing efficient low-rank models and propose Maestro, a framework for trainable low-rank layers. Instead of regularly applying a priori decompositions such as SVD, the low-rank structure is built into the training process through a generalized variant of Ordered Dropout. This method imposes an importance ordering via sampling on the decomposed DNN structure. Our theoretical analysis demonstrates that our method recovers the SVD decomposition of linear mapping on uniformly distributed data and PCA for linear autoencoders. We further apply our technique on DNNs and empirically illustrate that Maestro enables the extraction of lower footprint models that preserve model performance while allowing for graceful accuracy-latency tradeoff for the deployment to devices of different capabilities.

We investigate the problem of producing structured graph representations of visual scenes. Our work analyzes the role of motifs: regularly appearing substructures in scene graphs. We present new quantitative insights on such repeated structures in the Visual Genome dataset. Our analysis shows that object labels are highly predictive of relation labels but not vice-versa. We also find that there are recurring patterns even in larger subgraphs: more than 50% of graphs contain motifs involving at least two relations. Our analysis motivates a new baseline: given object detections, predict the most frequent relation between object pairs with the given labels, as seen in the training set. This baseline improves on the previous state-of-the-art by an average of 3.6% relative improvement across evaluation settings. We then introduce Stacked Motif Networks, a new architecture designed to capture higher order motifs in scene graphs that further improves over our strong baseline by an average 7.1% relative gain. Our code is available at github.com/rowanz/neural-motifs.

Graphs are essential data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which predict properties or classes for the entire graph, are critical for applications, such as molecular property prediction and subgraph counting. Graph Neural Networks (GNNs) have shown promise in these tasks, but their evaluations are often limited to narrow datasets, tasks, and inconsistent experimental setups, restricting their generalizability. To address these limitations, we propose a unified evaluation framework for graph-level GNNs. This framework provides a standardized setting to evaluate GNNs across diverse datasets, various graph tasks (e.g., graph classification and regression), and challenging scenarios, including noisy, imbalanced, and few-shot graphs. Additionally, we propose a novel GNN model with enhanced expressivity and generalization capabilities. Specifically, we enhance the expressivity of GNNs through a k-path rooted subgraph approach, enabling the model to effectively count subgraphs (e.g., paths and cycles). Moreover, we introduce a unified graph contrastive learning algorithm for graphs across diverse domains, which adaptively removes unimportant edges to augment graphs, thereby significantly improving generalization performance. Extensive experiments demonstrate that our model achieves superior performance against fourteen effective baselines across twenty-seven graph datasets, establishing it as a robust and generalizable model for graph-level tasks.

Explaining node predictions in graph neural networks (GNNs) often boils down to finding graph substructures that preserve predictions. Finding these structures usually implies back-propagating through the GNN, bonding the complexity (e.g., number of layers) of the GNN to the cost of explaining it. This naturally begs the question: Can we break this bond by explaining a simpler surrogate GNN? To answer the question, we propose Distill n' Explain (DnX). First, DnX learns a surrogate GNN via knowledge distillation. Then, DnX extracts node or edge-level explanations by solving a simple convex program. We also propose FastDnX, a faster version of DnX that leverages the linear decomposition of our surrogate model. Experiments show that DnX and FastDnX often outperform state-of-the-art GNN explainers while being orders of magnitude faster. Additionally, we support our empirical findings with theoretical results linking the quality of the surrogate model (i.e., distillation error) to the faithfulness of explanations.

The integration of syntactic structures into Transformer machine translation has shown positive results, but to our knowledge, no work has attempted to do so with semantic structures. In this work we propose two novel parameter-free methods for injecting semantic information into Transformers, both rely on semantics-aware masking of (some of) the attention heads. One such method operates on the encoder, through a Scene-Aware Self-Attention (SASA) head. Another on the decoder, through a Scene-Aware Cross-Attention (SACrA) head. We show a consistent improvement over the vanilla Transformer and syntax-aware models for four language pairs. We further show an additional gain when using both semantic and syntactic structures in some language pairs.

Graph Neural Networks (GNN) can capture the geometric properties of neural representations in EEG data. Here we utilise those to study how reinforcement-based motor learning affects neural activity patterns during motor planning, leveraging the inherent graph structure of EEG channels to capture the spatial relationships in brain activity. By exploiting task-specific symmetries, we define different pretraining strategies that not only improve model performance across all participant groups but also validate the robustness of the geometric representations. Explainability analysis based on the graph structures reveals consistent group-specific neural signatures that persist across pretraining conditions, suggesting stable geometric structures in the neural representations associated with motor learning and feedback processing. These geometric patterns exhibit partial invariance to certain task space transformations, indicating symmetries that enable generalisation across conditions while maintaining specificity to individual learning strategies. This work demonstrates how GNNs can uncover the effects of previous outcomes on motor planning, in a complex real-world task, providing insights into the geometric principles governing neural representations. Our experimental design bridges the gap between controlled experiments and ecologically valid scenarios, offering new insights into the organisation of neural representations during naturalistic motor learning, which may open avenues for exploring fundamental principles governing brain activity in complex tasks.

Neural architecture search (NAS) finds high performing networks for a given task. Yet the results of NAS are fairly prosaic; they did not e.g. create a shift from convolutional structures to transformers. This is not least because the search spaces in NAS often aren't diverse enough to include such transformations a priori. Instead, for NAS to provide greater potential for fundamental design shifts, we need a novel expressive search space design which is built from more fundamental operations. To this end, we introduce einspace, a search space based on a parameterised probabilistic context-free grammar. Our space is versatile, supporting architectures of various sizes and complexities, while also containing diverse network operations which allow it to model convolutions, attention components and more. It contains many existing competitive architectures, and provides flexibility for discovering new ones. Using this search space, we perform experiments to find novel architectures as well as improvements on existing ones on the diverse Unseen NAS datasets. We show that competitive architectures can be obtained by searching from scratch, and we consistently find large improvements when initialising the search with strong baselines. We believe that this work is an important advancement towards a transformative NAS paradigm where search space expressivity and strategic search initialisation play key roles.

Discovering the underlying relationships among variables from temporal observations has been a longstanding challenge in numerous scientific disciplines, including biology, finance, and climate science. The dynamics of such systems are often best described using continuous-time stochastic processes. Unfortunately, most existing structure learning approaches assume that the underlying process evolves in discrete-time and/or observations occur at regular time intervals. These mismatched assumptions can often lead to incorrect learned structures and models. In this work, we introduce a novel structure learning method, SCOTCH, which combines neural stochastic differential equations (SDE) with variational inference to infer a posterior distribution over possible structures. This continuous-time approach can naturally handle both learning from and predicting observations at arbitrary time points. Theoretically, we establish sufficient conditions for an SDE and SCOTCH to be structurally identifiable, and prove its consistency under infinite data limits. Empirically, we demonstrate that our approach leads to improved structure learning performance on both synthetic and real-world datasets compared to relevant baselines under regular and irregular sampling intervals.

Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of atoms. To overcome this limitation, we present Graph-learned orbital embeddings (Globe), a neural network-based reparametrization method that can adapt neural wave functions to different molecules. Globe learns representations of local electronic structures that generalize across molecules via spatial message passing by connecting molecular orbitals to covalent bonds. Further, we propose a size-consistent wave function Ansatz, the Molecular orbital network (Moon), tailored to jointly solve Schr\"odinger equations of different molecules. In our experiments, we find Moon converging in 4.5 times fewer steps to similar accuracy as previous methods or to lower energies given the same time. Further, our analysis shows that Moon's energy estimate scales additively with increased system sizes, unlike previous work where we observe divergence. In both computational chemistry and machine learning, we are the first to demonstrate that a single wave function can solve the Schr\"odinger equation of molecules with different atoms jointly.

Causal structures for observational survival data provide crucial information regarding the relationships between covariates and time-to-event. We derive motivation from the information theoretic source coding argument, and show that incorporating the knowledge of the directed acyclic graph (DAG) can be beneficial if suitable source encoders are employed. As a possible source encoder in this context, we derive a variational inference based conditional variational autoencoder for causal structured survival prediction, which we refer to as DAGSurv. We illustrate the performance of DAGSurv on low and high-dimensional synthetic datasets, and real-world datasets such as METABRIC and GBSG. We demonstrate that the proposed method outperforms other survival analysis baselines such as Cox Proportional Hazards, DeepSurv and Deephit, which are oblivious to the underlying causal relationship between data entities.

The predictive learning of spatiotemporal sequences aims to generate future images by learning from the historical context, where the visual dynamics are believed to have modular structures that can be learned with compositional subsystems. This paper models these structures by presenting PredRNN, a new recurrent network, in which a pair of memory cells are explicitly decoupled, operate in nearly independent transition manners, and finally form unified representations of the complex environment. Concretely, besides the original memory cell of LSTM, this network is featured by a zigzag memory flow that propagates in both bottom-up and top-down directions across all layers, enabling the learned visual dynamics at different levels of RNNs to communicate. It also leverages a memory decoupling loss to keep the memory cells from learning redundant features. We further propose a new curriculum learning strategy to force PredRNN to learn long-term dynamics from context frames, which can be generalized to most sequence-to-sequence models. We provide detailed ablation studies to verify the effectiveness of each component. Our approach is shown to obtain highly competitive results on five datasets for both action-free and action-conditioned predictive learning scenarios.

Many mission-critical systems are based on GPU for inference. It requires not only high recognition accuracy but also low latency in responding time. Although many studies are devoted to optimizing the structure of deep models for efficient inference, most of them do not leverage the architecture of modern GPU for fast inference, leading to suboptimal performance. To address this issue, we propose a general principle for designing GPU-efficient networks based on extensive empirical studies. This design principle enables us to search for GPU-efficient network structures effectively by a simple and lightweight method as opposed to most Neural Architecture Search (NAS) methods that are complicated and computationally expensive. Based on the proposed framework, we design a family of GPU-Efficient Networks, or GENets in short. We did extensive evaluations on multiple GPU platforms and inference engines. While achieving geq 81.3% top-1 accuracy on ImageNet, GENet is up to 6.4 times faster than EfficienNet on GPU. It also outperforms most state-of-the-art models that are more efficient than EfficientNet in high precision regimes. Our source code and pre-trained models are available from https://github.com/idstcv/GPU-Efficient-Networks.

Organic Solar Cells are a promising technology for solving the clean energy crisis in the world. However, generating candidate chemical compounds for solar cells is a time-consuming process requiring thousands of hours of laboratory analysis. For a solar cell, the most important property is the power conversion efficiency which is dependent on the highest occupied molecular orbitals (HOMO) values of the donor molecules. Recently, machine learning techniques have proved to be very useful in building predictive models for HOMO values of donor structures of Organic Photovoltaic Cells (OPVs). Since experimental datasets are limited in size, current machine learning models are trained on data derived from calculations based on density functional theory (DFT). Molecular line notations such as SMILES or InChI are popular input representations for describing the molecular structure of donor molecules. The two types of line representations encode different information, such as SMILES defines the bond types while InChi defines protonation. In this work, we present an ensemble deep neural network architecture, called SINet, which harnesses both the SMILES and InChI molecular representations to predict HOMO values and leverage the potential of transfer learning from a sizeable DFT-computed dataset- Harvard CEP to build more robust predictive models for relatively smaller HOPV datasets. Harvard CEP dataset contains molecular structures and properties for 2.3 million candidate donor structures for OPV while HOPV contains DFT-computed and experimental values of 350 and 243 molecules respectively. Our results demonstrate significant performance improvement from the use of transfer learning and leveraging both molecular representations.

In this paper, we present Neural Phrase-based Machine Translation (NPMT). Our method explicitly models the phrase structures in output sequences using Sleep-WAke Networks (SWAN), a recently proposed segmentation-based sequence modeling method. To mitigate the monotonic alignment requirement of SWAN, we introduce a new layer to perform (soft) local reordering of input sequences. Different from existing neural machine translation (NMT) approaches, NPMT does not use attention-based decoding mechanisms. Instead, it directly outputs phrases in a sequential order and can decode in linear time. Our experiments show that NPMT achieves superior performances on IWSLT 2014 German-English/English-German and IWSLT 2015 English-Vietnamese machine translation tasks compared with strong NMT baselines. We also observe that our method produces meaningful phrases in output languages.

This paper introduces a novel model for semantic role labeling that makes use of neural sequence modeling techniques. Our approach is motivated by the observation that complex syntactic structures and related phenomena, such as nested subordinations and nominal predicates, are not handled well by existing models. Our model treats such instances as sub-sequences of lexicalized dependency paths and learns suitable embedding representations. We experimentally demonstrate that such embeddings can improve results over previous state-of-the-art semantic role labelers, and showcase qualitative improvements obtained by our method.

Rendering moving human bodies at free viewpoints only from a monocular video is quite a challenging problem. The information is too sparse to model complicated human body structures and motions from both view and pose dimensions. Neural radiance fields (NeRF) have shown great power in novel view synthesis and have been applied to human body rendering. However, most current NeRF-based methods bear huge costs for both training and rendering, which impedes the wide applications in real-life scenarios. In this paper, we propose a rendering framework that can learn moving human body structures extremely quickly from a monocular video. The framework is built by integrating both neural fields and neural voxels. Especially, a set of generalizable neural voxels are constructed. With pretrained on various human bodies, these general voxels represent a basic skeleton and can provide strong geometric priors. For the fine-tuning process, individual voxels are constructed for learning differential textures, complementary to general voxels. Thus learning a novel body can be further accelerated, taking only a few minutes. Our method shows significantly higher training efficiency compared with previous methods, while maintaining similar rendering quality. The project page is at https://taoranyi.com/gneuvox .

The Multiplane Image (MPI), containing a set of fronto-parallel RGBA layers, is an effective and efficient representation for view synthesis from sparse inputs. Yet, its fixed structure limits the performance, especially for surfaces imaged at oblique angles. We introduce the Structural MPI (S-MPI), where the plane structure approximates 3D scenes concisely. Conveying RGBA contexts with geometrically-faithful structures, the S-MPI directly bridges view synthesis and 3D reconstruction. It can not only overcome the critical limitations of MPI, i.e., discretization artifacts from sloped surfaces and abuse of redundant layers, and can also acquire planar 3D reconstruction. Despite the intuition and demand of applying S-MPI, great challenges are introduced, e.g., high-fidelity approximation for both RGBA layers and plane poses, multi-view consistency, non-planar regions modeling, and efficient rendering with intersected planes. Accordingly, we propose a transformer-based network based on a segmentation model. It predicts compact and expressive S-MPI layers with their corresponding masks, poses, and RGBA contexts. Non-planar regions are inclusively handled as a special case in our unified framework. Multi-view consistency is ensured by sharing global proxy embeddings, which encode plane-level features covering the complete 3D scenes with aligned coordinates. Intensive experiments show that our method outperforms both previous state-of-the-art MPI-based view synthesis methods and planar reconstruction methods.

Deep neural networks such as AlphaFold and RoseTTAFold predict remarkably accurate structures of proteins compared to other algorithmic approaches. It is known that biologically small perturbations in the protein sequence do not lead to drastic changes in the protein structure. In this paper, we demonstrate that RoseTTAFold does not exhibit such a robustness despite its high accuracy, and biologically small perturbations for some input sequences result in radically different predicted protein structures. This raises the challenge of detecting when these predicted protein structures cannot be trusted. We define the robustness measure for the predicted structure of a protein sequence to be the inverse of the root-mean-square distance (RMSD) in the predicted structure and the structure of its adversarially perturbed sequence. We use adversarial attack methods to create adversarial protein sequences, and show that the RMSD in the predicted protein structure ranges from 0.119A to 34.162A when the adversarial perturbations are bounded by 20 units in the BLOSUM62 distance. This demonstrates very high variance in the robustness measure of the predicted structures. We show that the magnitude of the correlation (0.917) between our robustness measure and the RMSD between the predicted structure and the ground truth is high, that is, the predictions with low robustness measure cannot be trusted. This is the first paper demonstrating the susceptibility of RoseTTAFold to adversarial attacks.

The abundance of data has given machine learning considerable momentum in natural sciences and engineering, though modeling of physical processes is often difficult. A particularly tough problem is the efficient representation of geometric boundaries. Triangularized geometric boundaries are well understood and ubiquitous in engineering applications. However, it is notoriously difficult to integrate them into machine learning approaches due to their heterogeneity with respect to size and orientation. In this work, we introduce an effective theory to model particle-boundary interactions, which leads to our new Boundary Graph Neural Networks (BGNNs) that dynamically modify graph structures to obey boundary conditions. The new BGNNs are tested on complex 3D granular flow processes of hoppers, rotating drums and mixers, which are all standard components of modern industrial machinery but still have complicated geometry. BGNNs are evaluated in terms of computational efficiency as well as prediction accuracy of particle flows and mixing entropies. BGNNs are able to accurately reproduce 3D granular flows within simulation uncertainties over hundreds of thousands of simulation timesteps. Most notably, in our experiments, particles stay within the geometric objects without using handcrafted conditions or restrictions.

Semantic matching is of central importance to many natural language tasks bordes2014semantic,RetrievalQA. A successful matching algorithm needs to adequately model the internal structures of language objects and the interaction between them. As a step toward this goal, we propose convolutional neural network models for matching two sentences, by adapting the convolutional strategy in vision and speech. The proposed models not only nicely represent the hierarchical structures of sentences with their layer-by-layer composition and pooling, but also capture the rich matching patterns at different levels. Our models are rather generic, requiring no prior knowledge on language, and can hence be applied to matching tasks of different nature and in different languages. The empirical study on a variety of matching tasks demonstrates the efficacy of the proposed model on a variety of matching tasks and its superiority to competitor models.

Large language models(LLMs) excel at text generation and knowledge question-answering tasks, but they are prone to generating hallucinated content, severely limiting their application in high-risk domains. Current hallucination detection methods based on uncertainty estimation and external knowledge retrieval suffer from the limitation that they still produce erroneous content at high confidence levels and rely heavily on retrieval efficiency and knowledge coverage. In contrast, probe methods that leverage the model's hidden-layer states offer real-time and lightweight advantages. However, traditional linear probes struggle to capture nonlinear structures in deep semantic spaces.To overcome these limitations, we propose a neural network-based framework for token-level hallucination detection. By freezing language model parameters, we employ lightweight MLP probes to perform nonlinear modeling of high-level hidden states. A multi-objective joint loss function is designed to enhance detection stability and semantic disambiguity. Additionally, we establish a layer position-probe performance response model, using Bayesian optimization to automatically search for optimal probe insertion layers and achieve superior training results.Experimental results on LongFact, HealthBench, and TriviaQA demonstrate that MLP probes significantly outperform state-of-the-art methods in accuracy, recall, and detection capability under low false-positive conditions.

Existing feature filters rely on statistical pair-wise dependence metrics to model feature-target relationships, but this approach may fail when the target depends on higher-order feature interactions rather than individual contributions. We introduce Mutual Information Neural Estimation Regularized Vetting Algorithm (MINERVA), a novel approach to supervised feature selection based on neural estimation of mutual information between features and targets. We paramaterize the approximation of mutual information with neural networks and perform feature selection using a carefully designed loss function augmented with sparsity-inducing regularizers. Our method is implemented in a two-stage process to decouple representation learning from feature selection, ensuring better generalization and a more accurate expression of feature importance. We present examples of ubiquitous dependency structures that are rarely captured in literature and show that our proposed method effectively captures these complex feature-target relationships by evaluating feature subsets as an ensemble. Experimental results on synthetic and real-life fraud datasets demonstrate the efficacy of our method and its ability to perform exact solutions.

Medical image classification requires not only high predictive performance but also interpretability to ensure clinical trust and adoption. Graph Neural Networks (GNNs) offer a powerful framework for modeling relational structures within datasets; however, standard GNNs often operate as black boxes, limiting transparency and usability, particularly in clinical settings. In this work, we present an interpretable graph-based learning framework named FireGNN that integrates trainable fuzzy rules into GNNs for medical image classification. These rules embed topological descriptors - node degree, clustering coefficient, and label agreement - using learnable thresholds and sharpness parameters to enable intrinsic symbolic reasoning. Additionally, we explore auxiliary self-supervised tasks (e.g., homophily prediction, similarity entropy) as a benchmark to evaluate the contribution of topological learning. Our fuzzy-rule-enhanced model achieves strong performance across five MedMNIST benchmarks and the synthetic dataset MorphoMNIST, while also generating interpretable rule-based explanations. To our knowledge, this is the first integration of trainable fuzzy rules within a GNN. Source Code: https://github.com/basiralab/FireGNN

Decompilers are important tools for reverse engineers that help them analyze software at a higher level of abstraction than assembly. Unfortunately, because compilation is lossy, deterministic decompilers produce code that is missing many of the details that make source code readable in the first place, like variable names and types. Neural decompilers, on the other hand, offer the ability to statistically fill in these details. Existing work in neural decompilation, however, suffers from substantial drawbacks that limits its ability to handle real code: it is unable to handle user-defined composite types, which are essential to fully specifying many functions' semantics, or require test cases. In this work, we introduce a new training process to finetune any LLM into a neural decompiler capable of generating the appropriate user-defined types alongside the decompilation. We introduce a new dataset, Realtype, that includes substantially more complicated and realistic types than existing neural decompilation benchmarks. Motivated by the intuition that different parts of data structures can be operated upon by different parts of the program, we show that interprocedural context can help improve neural decompilers' ability to handle user-defined types. We show that our training process yields state-of-the-art results in neural decompilation. We also publicly release the Idioms series of finetuned neural decompilation models in support of open science. In summary, we identify the need for joint code and type prediction, show that it is a hard problem, and take the first steps towards solving it.

Reconstructing complex structures from planar cross-sections is a challenging problem, with wide-reaching applications in medical imaging, manufacturing, and topography. Out-of-the-box point cloud reconstruction methods can often fail due to the data sparsity between slicing planes, while current bespoke methods struggle to reconstruct thin geometric structures and preserve topological continuity. This is important for medical applications where thin vessel structures are present in CT and MRI scans. This paper introduces CrossSDF, a novel approach for extracting a 3D signed distance field from 2D signed distances generated from planar contours. Our approach makes the training of neural SDFs contour-aware by using losses designed for the case where geometry is known within 2D slices. Our results demonstrate a significant improvement over existing methods, effectively reconstructing thin structures and producing accurate 3D models without the interpolation artifacts or over-smoothing of prior approaches.

In the past few years, neural networks have evolved from simple Feedforward Neural Networks to more complex neural networks, such as Convolutional Neural Networks and Recurrent Neural Networks. Where CNNs are a perfect fit for tasks where the sequence is not important such as image recognition, RNNs are useful when order is important such as machine translation. An increasing number of layers in a neural network is one way to improve its performance, but it also increases its complexity making it much more time and power-consuming to train. One way to tackle this problem is to introduce sparsity in the architecture of the neural network. Pruning is one of the many methods to make a neural network architecture sparse by clipping out weights below a certain threshold while keeping the performance near to the original. Another way is to generate arbitrary structures using random graphs and embed them between an input and output layer of an Artificial Neural Network. Many researchers in past years have focused on pruning mainly CNNs, while hardly any research is done for the same in RNNs. The same also holds in creating sparse architectures for RNNs by generating and embedding arbitrary structures. Therefore, this thesis focuses on investigating the effects of the before-mentioned two techniques on the performance of RNNs. We first describe the pruning of RNNs, its impact on the performance of RNNs, and the number of training epochs required to regain accuracy after the pruning is performed. Next, we continue with the creation and training of Sparse Recurrent Neural Networks and identify the relation between the performance and the graph properties of its underlying arbitrary structure. We perform these experiments on RNN with Tanh nonlinearity (RNN-Tanh), RNN with ReLU nonlinearity (RNN-ReLU), GRU, and LSTM. Finally, we analyze and discuss the results achieved from both the experiments.

Truck parking on freight corridors faces the major challenge of insufficient parking spaces. This is exacerbated by the Hour-of-Service (HOS) regulations, which often result in unauthorized parking practices, causing safety concerns. It has been shown that providing accurate parking usage prediction can be a cost-effective solution to reduce unsafe parking practices. In light of this, existing studies have developed various methods to predict the usage of a truck parking site and have demonstrated satisfactory accuracy. However, these studies focused on a single parking site, and few approaches have been proposed to predict the usage of multiple truck parking sites considering spatio-temporal dependencies, due to the lack of data. This paper aims to fill this gap and presents the Regional Temporal Graph Convolutional Network (RegT-GCN) to predict parking usage across the entire state to provide more comprehensive truck parking information. The framework leverages the topological structures of truck parking site locations and historical parking data to predict the occupancy rate considering spatio-temporal dependencies across a state. To achieve this, we introduce a Regional Decomposition approach, which effectively captures the geographical characteristics of the truck parking locations and their spatial correlations. Evaluation results demonstrate that the proposed model outperforms other baseline models, showing the effectiveness of our regional decomposition. The code is available at https://github.com/raynbowy23/RegT-GCN.

Recent advances in Neural radiance fields (NeRF) have enabled high-fidelity scene reconstruction for novel view synthesis. However, NeRF requires hundreds of network evaluations per pixel to approximate a volume rendering integral, making it slow to train. Caching NeRFs into explicit data structures can effectively enhance rendering speed but at the cost of higher memory usage. To address these issues, we present Hyb-NeRF, a novel neural radiance field with a multi-resolution hybrid encoding that achieves efficient neural modeling and fast rendering, which also allows for high-quality novel view synthesis. The key idea of Hyb-NeRF is to represent the scene using different encoding strategies from coarse-to-fine resolution levels. Hyb-NeRF exploits memory-efficiency learnable positional features at coarse resolutions and the fast optimization speed and local details of hash-based feature grids at fine resolutions. In addition, to further boost performance, we embed cone tracing-based features in our learnable positional encoding that eliminates encoding ambiguity and reduces aliasing artifacts. Extensive experiments on both synthetic and real-world datasets show that Hyb-NeRF achieves faster rendering speed with better rending quality and even a lower memory footprint in comparison to previous state-of-the-art methods.

Real-world visual data exhibit intrinsic hierarchical structures that can be represented effectively in hyperbolic spaces. Hyperbolic neural networks (HNNs) are a promising approach for learning feature representations in such spaces. However, current HNNs in computer vision rely on Euclidean backbones and only project features to the hyperbolic space in the task heads, limiting their ability to fully leverage the benefits of hyperbolic geometry. To address this, we present HCNN, a fully hyperbolic convolutional neural network (CNN) designed for computer vision tasks. Based on the Lorentz model, we generalize fundamental components of CNNs and propose novel formulations of the convolutional layer, batch normalization, and multinomial logistic regression. {Experiments on standard vision tasks demonstrate the promising performance of our HCNN framework in both hybrid and fully hyperbolic settings.} Overall, we believe our contributions provide a foundation for developing more powerful HNNs that can better represent complex structures found in image data. Our code is publicly available at https://github.com/kschwethelm/HyperbolicCV.

This paper studies implicit surface reconstruction leveraging differentiable ray casting. Previous works such as IDR and NeuS overlook the spatial context in 3D space when predicting and rendering the surface, thereby may fail to capture sharp local topologies such as small holes and structures. To mitigate the limitation, we propose a flexible neural implicit representation leveraging hierarchical voxel grids, namely Neural Deformable Anchor (NeuDA), for high-fidelity surface reconstruction. NeuDA maintains the hierarchical anchor grids where each vertex stores a 3D position (or anchor) instead of the direct embedding (or feature). We optimize the anchor grids such that different local geometry structures can be adaptively encoded. Besides, we dig into the frequency encoding strategies and introduce a simple hierarchical positional encoding method for the hierarchical anchor structure to flexibly exploit the properties of high-frequency and low-frequency geometry and appearance. Experiments on both the DTU and BlendedMVS datasets demonstrate that NeuDA can produce promising mesh surfaces.

Graph Neural Networks (GNNs) extend basic Neural Networks (NNs) by using graph structures based on the relational inductive bias (homophily assumption). While GNNs have been commonly believed to outperform NNs in real-world tasks, recent work has identified a non-trivial set of datasets where their performance compared to NNs is not satisfactory. Heterophily has been considered the main cause of this empirical observation and numerous works have been put forward to address it. In this paper, we first revisit the widely used homophily metrics and point out that their consideration of only graph-label consistency is a shortcoming. Then, we study heterophily from the perspective of post-aggregation node similarity and define new homophily metrics, which are potentially advantageous compared to existing ones. Based on this investigation, we prove that some harmful cases of heterophily can be effectively addressed by local diversification operation. Then, we propose the Adaptive Channel Mixing (ACM), a framework to adaptively exploit aggregation, diversification and identity channels node-wisely to extract richer localized information for diverse node heterophily situations. ACM is more powerful than the commonly used uni-channel framework for node classification tasks on heterophilic graphs and is easy to be implemented in baseline GNN layers. When evaluated on 10 benchmark node classification tasks, ACM-augmented baselines consistently achieve significant performance gain, exceeding state-of-the-art GNNs on most tasks without incurring significant computational burden.

State-of-the-art semantic parsers rely on auto-regressive decoding, emitting one symbol at a time. When tested against complex databases that are unobserved at training time (zero-shot), the parser often struggles to select the correct set of database constants in the new database, due to the local nature of decoding. In this work, we propose a semantic parser that globally reasons about the structure of the output query to make a more contextually-informed selection of database constants. We use message-passing through a graph neural network to softly select a subset of database constants for the output query, conditioned on the question. Moreover, we train a model to rank queries based on the global alignment of database constants to question words. We apply our techniques to the current state-of-the-art model for Spider, a zero-shot semantic parsing dataset with complex databases, increasing accuracy from 39.4% to 47.4%.

Previous studies have found that an adversary attacker can often infer unintended input information from intermediate-layer features. We study the possibility of preventing such adversarial inference, yet without too much accuracy degradation. We propose a generic method to revise the neural network to boost the challenge of inferring input attributes from features, while maintaining highly accurate outputs. In particular, the method transforms real-valued features into complex-valued ones, in which the input is hidden in a randomized phase of the transformed features. The knowledge of the phase acts like a key, with which any party can easily recover the output from the processing result, but without which the party can neither recover the output nor distinguish the original input. Preliminary experiments on various datasets and network structures have shown that our method significantly diminishes the adversary's ability in inferring about the input while largely preserves the resulting accuracy.

In this paper, we propose a generative multi-column network for image inpainting. This network synthesizes different image components in a parallel manner within one stage. To better characterize global structures, we design a confidence-driven reconstruction loss while an implicit diversified MRF regularization is adopted to enhance local details. The multi-column network combined with the reconstruction and MRF loss propagates local and global information derived from context to the target inpainting regions. Extensive experiments on challenging street view, face, natural objects and scenes manifest that our method produces visual compelling results even without previously common post-processing.

We introduce a convolutional recurrent neural network (CRNN) for music tagging. CRNNs take advantage of convolutional neural networks (CNNs) for local feature extraction and recurrent neural networks for temporal summarisation of the extracted features. We compare CRNN with three CNN structures that have been used for music tagging while controlling the number of parameters with respect to their performance and training time per sample. Overall, we found that CRNNs show a strong performance with respect to the number of parameter and training time, indicating the effectiveness of its hybrid structure in music feature extraction and feature summarisation.

Neural graphics primitives are faster and achieve higher quality when their neural networks are augmented by spatial data structures that hold trainable features arranged in a grid. However, existing feature grids either come with a large memory footprint (dense or factorized grids, trees, and hash tables) or slow performance (index learning and vector quantization). In this paper, we show that a hash table with learned probes has neither disadvantage, resulting in a favorable combination of size and speed. Inference is faster than unprobed hash tables at equal quality while training is only 1.2-2.6x slower, significantly outperforming prior index learning approaches. We arrive at this formulation by casting all feature grids into a common framework: they each correspond to a lookup function that indexes into a table of feature vectors. In this framework, the lookup functions of existing data structures can be combined by simple arithmetic combinations of their indices, resulting in Pareto optimal compression and speed.

We prove rich algebraic structures of the solution space for 2-layer neural networks with quadratic activation and L_2 loss, trained on reasoning tasks in Abelian group (e.g., modular addition). Such a rich structure enables analytical construction of global optimal solutions from partial solutions that only satisfy part of the loss, despite its high nonlinearity. We coin the framework as CoGO (Composing Global Optimizers). Specifically, we show that the weight space over different numbers of hidden nodes of the 2-layer network is equipped with a semi-ring algebraic structure, and the loss function to be optimized consists of monomial potentials, which are ring homomorphism, allowing partial solutions to be composed into global ones by ring addition and multiplication. Our experiments show that around 95% of the solutions obtained by gradient descent match exactly our theoretical constructions. Although the global optimizers constructed only required a small number of hidden nodes, our analysis on gradient dynamics shows that over-parameterization asymptotically decouples training dynamics and is beneficial. We further show that training dynamics favors simpler solutions under weight decay, and thus high-order global optimizers such as perfect memorization are unfavorable.

We identify a new phenomenon in neural network optimization which arises from the interaction of depth and a particular heavy-tailed structure in natural data. Our result offers intuitive explanations for several previously reported observations about network training dynamics. In particular, it implies a conceptually new cause for progressive sharpening and the edge of stability; we also highlight connections to other concepts in optimization and generalization including grokking, simplicity bias, and Sharpness-Aware Minimization. Experimentally, we demonstrate the significant influence of paired groups of outliers in the training data with strong opposing signals: consistent, large magnitude features which dominate the network output throughout training and provide gradients which point in opposite directions. Due to these outliers, early optimization enters a narrow valley which carefully balances the opposing groups; subsequent sharpening causes their loss to rise rapidly, oscillating between high on one group and then the other, until the overall loss spikes. We describe how to identify these groups, explore what sets them apart, and carefully study their effect on the network's optimization and behavior. We complement these experiments with a mechanistic explanation on a toy example of opposing signals and a theoretical analysis of a two-layer linear network on a simple model. Our finding enables new qualitative predictions of training behavior which we confirm experimentally. It also provides a new lens through which to study and improve modern training practices for stochastic optimization, which we highlight via a case study of Adam versus SGD.

There is a recent surge in the development of spatio-temporal forecasting models in the transportation domain. Long-range traffic forecasting, however, remains a challenging task due to the intricate and extensive spatio-temporal correlations observed in traffic networks. Current works primarily rely on road networks with graph structures and learn representations using graph neural networks (GNNs), but this approach suffers from over-smoothing problem in deep architectures. To tackle this problem, recent methods introduced the combination of GNNs with residual connections or neural ordinary differential equations (ODE). However, current graph ODE models face two key limitations in feature extraction: (1) they lean towards global temporal patterns, overlooking local patterns that are important for unexpected events; and (2) they lack dynamic semantic edges in their architectural design. In this paper, we propose a novel architecture called Graph-based Multi-ODE Neural Networks (GRAM-ODE) which is designed with multiple connective ODE-GNN modules to learn better representations by capturing different views of complex local and global dynamic spatio-temporal dependencies. We also add some techniques like shared weights and divergence constraints into the intermediate layers of distinct ODE-GNN modules to further improve their communication towards the forecasting task. Our extensive set of experiments conducted on six real-world datasets demonstrate the superior performance of GRAM-ODE compared with state-of-the-art baselines as well as the contribution of different components to the overall performance. The code is available at https://github.com/zbliu98/GRAM-ODE

Relational graph neural networks (RGNNs) are graph neural networks (GNNs) with dedicated structures for modeling the different types of nodes and/or edges in heterogeneous graphs. While RGNNs have been increasingly adopted in many real-world applications due to their versatility and accuracy, they pose performance and system design challenges due to their inherent computation patterns, gap between the programming interface and kernel APIs, and heavy programming efforts in optimizing kernels caused by their coupling with data layout and heterogeneity. To systematically address these challenges, we propose Pigeon, a novel two-level intermediate representation (IR) and its code generator framework, that (a) represents the key properties of the RGNN models to bridge the gap between the programming interface and kernel APIs, (b) decouples model semantics, data layout, and operators-specific optimization from each other to reduce programming efforts, (c) expresses and leverages optimization opportunities in inter-operator transforms, data layout, and operator-specific schedules. By building on one general matrix multiply (GEMM) template and a node/edge traversal template, Pigeon achieves up to 7.8x speed-up in inference and 5.6x speed-up in training compared with the state-of-the-art public systems in select models, i.e., RGCN, RGAT, HGT, when running heterogeneous graphs provided by Deep Graph Library (DGL) and Open Graph Benchmark (OGB). Pigeon also triggers fewer out-of-memory (OOM) errors. In addition, we propose linear operator fusion and compact materialization to further accelerate the system by up to 2.2x.

The rise of deep learning technologies has quickly advanced many fields, including that of generative music systems. There exist a number of systems that allow for the generation of good sounding short snippets, yet, these generated snippets often lack an overarching, longer-term structure. In this work, we propose CM-HRNN: a conditional melody generation model based on a hierarchical recurrent neural network. This model allows us to generate melodies with long-term structures based on given chord accompaniments. We also propose a novel, concise event-based representation to encode musical lead sheets while retaining the notes' relative position within the bar with respect to the musical meter. With this new data representation, the proposed architecture can simultaneously model the rhythmic, as well as the pitch structures in an effective way. Melodies generated by the proposed model were extensively evaluated in quantitative experiments as well as a user study to ensure the musical quality of the output as well as to evaluate if they contain repeating patterns. We also compared the system with the state-of-the-art AttentionRNN. This comparison shows that melodies generated by CM-HRNN contain more repeated patterns (i.e., higher compression ratio) and a lower tonal tension (i.e., more tonally concise). Results from our listening test indicate that CM-HRNN outperforms AttentionRNN in terms of long-term structure and overall rating.

Blending multiple convolutional kernels is proved advantageous in neural architecture design. However, current two-stage neural architecture search methods are mainly limited to single-path search spaces. How to efficiently search models of multi-path structures remains a difficult problem. In this paper, we are motivated to train a one-shot multi-path supernet to accurately evaluate the candidate architectures. Specifically, we discover that in the studied search spaces, feature vectors summed from multiple paths are nearly multiples of those from a single path. Such disparity perturbs the supernet training and its ranking ability. Therefore, we propose a novel mechanism called Shadow Batch Normalization (SBN) to regularize the disparate feature statistics. Extensive experiments prove that SBNs are capable of stabilizing the optimization and improving ranking performance. We call our unified multi-path one-shot approach as MixPath, which generates a series of models that achieve state-of-the-art results on ImageNet.

We present a novel architecture, In-Database Entity Linking (IDEL), in which we integrate the analytics-optimized RDBMS MonetDB with neural text mining abilities. Our system design abstracts core tasks of most neural entity linking systems for MonetDB. To the best of our knowledge, this is the first defacto implemented system integrating entity-linking in a database. We leverage the ability of MonetDB to support in-database-analytics with user defined functions (UDFs) implemented in Python. These functions call machine learning libraries for neural text mining, such as TensorFlow. The system achieves zero cost for data shipping and transformation by utilizing MonetDB's ability to embed Python processes in the database kernel and exchange data in NumPy arrays. IDEL represents text and relational data in a joint vector space with neural embeddings and can compensate errors with ambiguous entity representations. For detecting matching entities, we propose a novel similarity function based on joint neural embeddings which are learned via minimizing pairwise contrastive ranking loss. This function utilizes a high dimensional index structures for fast retrieval of matching entities. Our first implementation and experiments using the WebNLG corpus show the effectiveness and the potentials of IDEL.

Purpose: Accurate segmentation of clinical target volumes (CTV) and organs-at-risk is crucial for optimizing gynecologic brachytherapy (GYN-BT) treatment planning. However, anatomical variability, low soft-tissue contrast in CT imaging, and limited annotated datasets pose significant challenges. This study presents GynBTNet, a novel multi-stage learning framework designed to enhance segmentation performance through self-supervised pretraining and hierarchical fine-tuning strategies. Methods: GynBTNet employs a three-stage training strategy: (1) self-supervised pretraining on large-scale CT datasets using sparse submanifold convolution to capture robust anatomical representations, (2) supervised fine-tuning on a comprehensive multi-organ segmentation dataset to refine feature extraction, and (3) task-specific fine-tuning on a dedicated GYN-BT dataset to optimize segmentation performance for clinical applications. The model was evaluated against state-of-the-art methods using the Dice Similarity Coefficient (DSC), 95th percentile Hausdorff Distance (HD95), and Average Surface Distance (ASD). Results: Our GynBTNet achieved superior segmentation performance, significantly outperforming nnU-Net and Swin-UNETR. Notably, it yielded a DSC of 0.837 +/- 0.068 for CTV, 0.940 +/- 0.052 for the bladder, 0.842 +/- 0.070 for the rectum, and 0.871 +/- 0.047 for the uterus, with reduced HD95 and ASD compared to baseline models. Self-supervised pretraining led to consistent performance improvements, particularly for structures with complex boundaries. However, segmentation of the sigmoid colon remained challenging, likely due to anatomical ambiguities and inter-patient variability. Statistical significance analysis confirmed that GynBTNet's improvements were significant compared to baseline models.

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making them well-suited for modeling complex molecular systems. In this work, we introduce EquiHGNN, an Equivariant HyperGraph Neural Network framework that integrates symmetry-aware representations to improve molecular modeling. By enforcing the equivariance under relevant transformation groups, our approach preserves geometric and topological properties, leading to more robust and physically meaningful representations. We examine a range of equivariant architectures and demonstrate that integrating symmetry constraints leads to notable performance gains on large-scale molecular datasets. Experiments on both small and large molecules show that high-order interactions offer limited benefits for small molecules but consistently outperform 2D graphs on larger ones. Adding geometric features to these high-order structures further improves the performance, emphasizing the value of spatial information in molecular learning. Our source code is available at https://github.com/HySonLab/EquiHGNN/

Compound identification and structure annotation from mass spectra is a well-established task widely applied in drug detection, criminal forensics, small molecule biomarker discovery and chemical engineering. We propose SpecTUS: Spectral Translator for Unknown Structures, a deep neural model that addresses the task of structural annotation of small molecules from low-resolution gas chromatography electron ionization mass spectra (GC-EI-MS). Our model analyzes the spectra in de novo manner -- a direct translation from the spectra into 2D-structural representation. Our approach is particularly useful for analyzing compounds unavailable in spectral libraries. In a rigorous evaluation of our model on the novel structure annotation task across different libraries, we outperformed standard database search techniques by a wide margin. On a held-out testing set, including 28267 spectra from the NIST database, we show that our model's single suggestion perfectly reconstructs 43\% of the subset's compounds. This single suggestion is strictly better than the candidate of the database hybrid search (common method among practitioners) in 76\% of cases. In a~still affordable scenario of~10 suggestions, perfect reconstruction is achieved in 65\%, and 84\% are better than the hybrid search.

Recent research on integrating Large Language Models (LLMs) with Graph Neural Networks (GNNs) typically follows two approaches: LLM-centered models, which convert graph data into tokens for LLM processing, and GNN-centered models, which use LLMs to encode text features into node and edge representations for GNN input. LLM-centered models often struggle to capture graph structures effectively, while GNN-centered models compress variable-length textual data into fixed-size vectors, limiting their ability to understand complex semantics. Additionally, GNN-centered approaches require converting tasks into a uniform, manually-designed format, restricting them to classification tasks and preventing language output. To address these limitations, we introduce a new architecture that deeply integrates GNN with LLM, featuring three key innovations: (1) Structure-Aware Transformers, which incorporate GNN's message-passing capabilities directly into LLM's transformer layers, allowing simultaneous processing of textual and structural information and generating outputs from both GNN and LLM; (2) Graph-Text Cross-Attention, which processes full, uncompressed text from graph nodes and edges, ensuring complete semantic integration; and (3) GNN-LLM Twin Predictor, enabling LLM's flexible autoregressive generation alongside GNN's scalable one-pass prediction. GL-Fusion achieves outstand performance on various tasks. Notably, it achieves state-of-the-art performance on OGBN-Arxiv and OGBG-Code2.

Memory complexity and data scarcity have so far prohibited learning solution operators of partial differential equations (PDEs) at high resolutions. We address these limitations by introducing a new data efficient and highly parallelizable operator learning approach with reduced memory requirement and better generalization, called multi-grid tensorized neural operator (MG-TFNO). MG-TFNO scales to large resolutions by leveraging local and global structures of full-scale, real-world phenomena, through a decomposition of both the input domain and the operator's parameter space. Our contributions are threefold: i) we enable parallelization over input samples with a novel multi-grid-based domain decomposition, ii) we represent the parameters of the model in a high-order latent subspace of the Fourier domain, through a global tensor factorization, resulting in an extreme reduction in the number of parameters and improved generalization, and iii) we propose architectural improvements to the backbone FNO. Our approach can be used in any operator learning setting. We demonstrate superior performance on the turbulent Navier-Stokes equations where we achieve less than half the error with over 150x compression. The tensorization combined with the domain decomposition, yields over 150x reduction in the number of parameters and 7x reduction in the domain size without losses in accuracy, while slightly enabling parallelism.

The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the molecule structures. However, automatically parsing the exact chemical structure is a formidable challenge, due to the amount of detailed information, the diversity of drawing styles, and the need for training data. In this work, we introduce MolGrapher to recognize chemical structures visually. First, a deep keypoint detector detects the atoms. Second, we treat all candidate atoms and bonds as nodes and put them in a graph. This construct allows a natural graph representation of the molecule. Last, we classify atom and bond nodes in the graph with a Graph Neural Network. To address the lack of real training data, we propose a synthetic data generation pipeline producing diverse and realistic results. In addition, we introduce a large-scale benchmark of annotated real molecule images, USPTO-30K, to spur research on this critical topic. Extensive experiments on five datasets show that our approach significantly outperforms classical and learning-based methods in most settings. Code, models, and datasets are available.

Rendering photorealistic and dynamically moving human heads is crucial for ensuring a pleasant and immersive experience in AR/VR and video conferencing applications. However, existing methods often struggle to model challenging facial regions (e.g., mouth interior, eyes, hair/beard), resulting in unrealistic and blurry results. In this paper, we propose {\fullname} ({\name}), a method that adopts the neural point representation as well as the neural volume rendering process and discards the predefined connectivity and hard correspondence imposed by mesh-based approaches. Specifically, the neural points are strategically constrained around the surface of the target expression via a high-resolution UV displacement map, achieving increased modeling capacity and more accurate control. We introduce three technical innovations to improve the rendering and training efficiency: a patch-wise depth-guided (shading point) sampling strategy, a lightweight radiance decoding process, and a Grid-Error-Patch (GEP) ray sampling strategy during training. By design, our {\name} is better equipped to handle topologically changing regions and thin structures while also ensuring accurate expression control when animating avatars. Experiments conducted on three subjects from the Multiface dataset demonstrate the effectiveness of our designs, outperforming previous state-of-the-art methods, especially in handling challenging facial regions.

Deep learning methods are highly accurate, yet their opaque decision process prevents them from earning full human trust. Concept-based models aim to address this issue by learning tasks based on a set of human-understandable concepts. However, state-of-the-art concept-based models rely on high-dimensional concept embedding representations which lack a clear semantic meaning, thus questioning the interpretability of their decision process. To overcome this limitation, we propose the Deep Concept Reasoner (DCR), the first interpretable concept-based model that builds upon concept embeddings. In DCR, neural networks do not make task predictions directly, but they build syntactic rule structures using concept embeddings. DCR then executes these rules on meaningful concept truth degrees to provide a final interpretable and semantically-consistent prediction in a differentiable manner. Our experiments show that DCR: (i) improves up to +25% w.r.t. state-of-the-art interpretable concept-based models on challenging benchmarks (ii) discovers meaningful logic rules matching known ground truths even in the absence of concept supervision during training, and (iii), facilitates the generation of counterfactual examples providing the learnt rules as guidance.

Classical force fields (FF) based on machine learning (ML) methods show great potential for large scale simulations of materials. MLFFs have hitherto largely been designed and fitted for specific systems and are not usually transferable to chemistries beyond the specific training set. We develop a unified atomisitic line graph neural network-based FF (ALIGNN-FF) that can model both structurally and chemically diverse materials with any combination of 89 elements from the periodic table. To train the ALIGNN-FF model, we use the JARVIS-DFT dataset which contains around 75000 materials and 4 million energy-force entries, out of which 307113 are used in the training. We demonstrate the applicability of this method for fast optimization of atomic structures in the crystallography open database and by predicting accurate crystal structures using genetic algorithm for alloys.

Real-time rendering and animation of humans is a core function in games, movies, and telepresence applications. Existing methods have a number of drawbacks we aim to address with our work. Triangle meshes have difficulty modeling thin structures like hair, volumetric representations like Neural Volumes are too low-resolution given a reasonable memory budget, and high-resolution implicit representations like Neural Radiance Fields are too slow for use in real-time applications. We present Mixture of Volumetric Primitives (MVP), a representation for rendering dynamic 3D content that combines the completeness of volumetric representations with the efficiency of primitive-based rendering, e.g., point-based or mesh-based methods. Our approach achieves this by leveraging spatially shared computation with a deconvolutional architecture and by minimizing computation in empty regions of space with volumetric primitives that can move to cover only occupied regions. Our parameterization supports the integration of correspondence and tracking constraints, while being robust to areas where classical tracking fails, such as around thin or translucent structures and areas with large topological variability. MVP is a hybrid that generalizes both volumetric and primitive-based representations. Through a series of extensive experiments we demonstrate that it inherits the strengths of each, while avoiding many of their limitations. We also compare our approach to several state-of-the-art methods and demonstrate that MVP produces superior results in terms of quality and runtime performance.

Modeling multivariate time series has long been a subject that has attracted researchers from a diverse range of fields including economics, finance, and traffic. A basic assumption behind multivariate time series forecasting is that its variables depend on one another but, upon looking closely, it is fair to say that existing methods fail to fully exploit latent spatial dependencies between pairs of variables. In recent years, meanwhile, graph neural networks (GNNs) have shown high capability in handling relational dependencies. GNNs require well-defined graph structures for information propagation which means they cannot be applied directly for multivariate time series where the dependencies are not known in advance. In this paper, we propose a general graph neural network framework designed specifically for multivariate time series data. Our approach automatically extracts the uni-directed relations among variables through a graph learning module, into which external knowledge like variable attributes can be easily integrated. A novel mix-hop propagation layer and a dilated inception layer are further proposed to capture the spatial and temporal dependencies within the time series. The graph learning, graph convolution, and temporal convolution modules are jointly learned in an end-to-end framework. Experimental results show that our proposed model outperforms the state-of-the-art baseline methods on 3 of 4 benchmark datasets and achieves on-par performance with other approaches on two traffic datasets which provide extra structural information.

Convolutional Neural Networks (CNN) have been successful in processing data signals that are uniformly sampled in the spatial domain (e.g., images). However, most data signals do not natively exist on a grid, and in the process of being sampled onto a uniform physical grid suffer significant aliasing error and information loss. Moreover, signals can exist in different topological structures as, for example, points, lines, surfaces and volumes. It has been challenging to analyze signals with mixed topologies (for example, point cloud with surface mesh). To this end, we develop mathematical formulations for Non-Uniform Fourier Transforms (NUFT) to directly, and optimally, sample nonuniform data signals of different topologies defined on a simplex mesh into the spectral domain with no spatial sampling error. The spectral transform is performed in the Euclidean space, which removes the translation ambiguity from works on the graph spectrum. Our representation has four distinct advantages: (1) the process causes no spatial sampling error during the initial sampling, (2) the generality of this approach provides a unified framework for using CNNs to analyze signals of mixed topologies, (3) it allows us to leverage state-of-the-art backbone CNN architectures for effective learning without having to design a particular architecture for a particular data structure in an ad-hoc fashion, and (4) the representation allows weighted meshes where each element has a different weight (i.e., texture) indicating local properties. We achieve results on par with the state-of-the-art for the 3D shape retrieval task, and a new state-of-the-art for the point cloud to surface reconstruction task.

Visual question answering is fundamentally compositional in nature---a question like "where is the dog?" shares substructure with questions like "what color is the dog?" and "where is the cat?" This paper seeks to simultaneously exploit the representational capacity of deep networks and the compositional linguistic structure of questions. We describe a procedure for constructing and learning *neural module networks*, which compose collections of jointly-trained neural "modules" into deep networks for question answering. Our approach decomposes questions into their linguistic substructures, and uses these structures to dynamically instantiate modular networks (with reusable components for recognizing dogs, classifying colors, etc.). The resulting compound networks are jointly trained. We evaluate our approach on two challenging datasets for visual question answering, achieving state-of-the-art results on both the VQA natural image dataset and a new dataset of complex questions about abstract shapes.

In recent years, Artificial Neural Networks (ANN) have become a standard in robotic control. However, a significant drawback of large-scale ANNs is their increased power consumption. This becomes a critical concern when designing autonomous aerial vehicles, given the stringent constraints on power and weight. Especially in the case of blimps, known for their extended endurance, power-efficient control methods are essential. Spiking neural networks (SNN) can provide a solution, facilitating energy-efficient and asynchronous event-driven processing. In this paper, we have evolved SNNs for accurate altitude control of a non-neutrally buoyant indoor blimp, relying solely on onboard sensing and processing power. The blimp's altitude tracking performance significantly improved compared to prior research, showing reduced oscillations and a minimal steady-state error. The parameters of the SNNs were optimized via an evolutionary algorithm, using a Proportional-Derivative-Integral (PID) controller as the target signal. We developed two complementary SNN controllers while examining various hidden layer structures. The first controller responds swiftly to control errors, mitigating overshooting and oscillations, while the second minimizes steady-state errors due to non-neutral buoyancy-induced drift. Despite the blimp's drivetrain limitations, our SNN controllers ensured stable altitude control, employing only 160 spiking neurons.

Deep learning has gained much success in sentence-level relation classification. For example, convolutional neural networks (CNN) have delivered competitive performance without much effort on feature engineering as the conventional pattern-based methods. Thus a lot of works have been produced based on CNN structures. However, a key issue that has not been well addressed by the CNN-based method is the lack of capability to learn temporal features, especially long-distance dependency between nominal pairs. In this paper, we propose a simple framework based on recurrent neural networks (RNN) and compare it with CNN-based model. To show the limitation of popular used SemEval-2010 Task 8 dataset, we introduce another dataset refined from MIMLRE(Angeli et al., 2014). Experiments on two different datasets strongly indicates that the RNN-based model can deliver better performance on relation classification, and it is particularly capable of learning long-distance relation patterns. This makes it suitable for real-world applications where complicated expressions are often involved.

Neural surface reconstruction has been shown to be powerful for recovering dense 3D surfaces via image-based neural rendering. However, current methods struggle to recover detailed structures of real-world scenes. To address the issue, we present Neuralangelo, which combines the representation power of multi-resolution 3D hash grids with neural surface rendering. Two key ingredients enable our approach: (1) numerical gradients for computing higher-order derivatives as a smoothing operation and (2) coarse-to-fine optimization on the hash grids controlling different levels of details. Even without auxiliary inputs such as depth, Neuralangelo can effectively recover dense 3D surface structures from multi-view images with fidelity significantly surpassing previous methods, enabling detailed large-scale scene reconstruction from RGB video captures.

We present a deep learning-based method for propagating spatially-varying visual material attributes (e.g. texture maps or image stylizations) to larger samples of the same or similar materials. For training, we leverage images of the material taken under multiple illuminations and a dedicated data augmentation policy, making the transfer robust to novel illumination conditions and affine deformations. Our model relies on a supervised image-to-image translation framework and is agnostic to the transferred domain; we showcase a semantic segmentation, a normal map, and a stylization. Following an image analogies approach, the method only requires the training data to contain the same visual structures as the input guidance. Our approach works at interactive rates, making it suitable for material edit applications. We thoroughly evaluate our learning methodology in a controlled setup providing quantitative measures of performance. Last, we demonstrate that training the model on a single material is enough to generalize to materials of the same type without the need for massive datasets.

In this study, we propose a novel graph neural network called propagate-selector (PS), which propagates information over sentences to understand information that cannot be inferred when considering sentences in isolation. First, we design a graph structure in which each node represents an individual sentence, and some pairs of nodes are selectively connected based on the text structure. Then, we develop an iterative attentive aggregation and a skip-combine method in which a node interacts with its neighborhood nodes to accumulate the necessary information. To evaluate the performance of the proposed approaches, we conduct experiments with the standard HotpotQA dataset. The empirical results demonstrate the superiority of our proposed approach, which obtains the best performances, compared to the widely used answer-selection models that do not consider the intersentential relationship.

A lot of recent work has focused on sparse learned indexes that use deep neural architectures to significantly improve retrieval quality while keeping the efficiency benefits of the inverted index. While such sparse learned structures achieve effectiveness far beyond those of traditional inverted index-based rankers, there is still a gap in effectiveness to the best dense retrievers, or even to sparse methods that leverage more expensive optimizations such as query expansion and query term weighting. We focus on narrowing this gap by revisiting and optimizing DeepImpact, a sparse retrieval approach that uses DocT5Query for document expansion followed by a BERT language model to learn impact scores for document terms. We first reinvestigate the expansion process and find that the recently proposed Doc2Query query filtration does not enhance retrieval quality when used with DeepImpact. Instead, substituting T5 with a fine-tuned Llama 2 model for query prediction results in a considerable improvement. Subsequently, we study training strategies that have proven effective for other models, in particular the use of hard negatives, distillation, and pre-trained CoCondenser model initialization. Our results significantly narrow the effectiveness gap with the most effective versions of SPLADE.

In material sciences, characterizing faults in periodic structures is vital for understanding material properties. To characterize magnetic labyrinthine patterns, it is necessary to accurately identify junctions and terminals, often featuring over a thousand closely packed defects per image. This study introduces a new technique called TM-CNN (Template Matching - Convolutional Neural Network) designed to detect a multitude of small objects in images, such as defects in magnetic labyrinthine patterns. TM-CNN was used to identify these structures in 444 experimental images, and the results were explored to deepen the understanding of magnetic materials. It employs a two-stage detection approach combining template matching, used in initial detection, with a convolutional neural network, used to eliminate incorrect identifications. To train a CNN classifier, it is necessary to create a large number of training images. This difficulty prevents the use of CNN in many practical applications. TM-CNN significantly reduces the manual workload for creating training images by automatically making most of the annotations and leaving only a small number of corrections to human reviewers. In testing, TM-CNN achieved an impressive F1 score of 0.988, far outperforming traditional template matching and CNN-based object detection algorithms.

In this paper, we study the problem of continuous 3D shape representations. The majority of existing successful methods are coordinate-based implicit neural representations. However, they are inefficient to render novel views or recover explicit surface points. A few works start to formulate 3D shapes as ray-based neural functions, but the learned structures are inferior due to the lack of multi-view geometry consistency. To tackle these challenges, we propose a new framework called RayDF. It consists of three major components: 1) the simple ray-surface distance field, 2) the novel dual-ray visibility classifier, and 3) a multi-view consistency optimization module to drive the learned ray-surface distances to be multi-view geometry consistent. We extensively evaluate our method on three public datasets, demonstrating remarkable performance in 3D surface point reconstruction on both synthetic and challenging real-world 3D scenes, clearly surpassing existing coordinate-based and ray-based baselines. Most notably, our method achieves a 1000x faster speed than coordinate-based methods to render an 800x800 depth image, showing the superiority of our method for 3D shape representation. Our code and data are available at https://github.com/vLAR-group/RayDF

Incorporating modular designs into neural networks demonstrates superior out-of-generalization, learning efficiency, etc. Existing modular neural networks are generally explicit because their modular architectures are pre-defined, and individual modules are expected to implement distinct functions. Conversely, recent works reveal that there exist implicit modular structures in standard pre-trained transformers, namely Emergent Modularity. They indicate that such modular structures exhibit during the early pre-training phase and are totally spontaneous. However, most transformers are still treated as monolithic models with their modular natures underutilized. Therefore, given the excellent properties of explicit modular architecture, we explore whether and how dense pre-trained transformers can benefit from emergent modular structures. To study this question, we construct Emergent Mixture-of-Experts (EMoE). Without introducing additional parameters, EMoE can be seen as the modular counterpart of the original model and can be effortlessly incorporated into downstream tuning. Extensive experiments (we tune 1785 models) on various downstream tasks (vision and language) and models (22M to1.5B) demonstrate that EMoE effectively boosts in-domain and out-of-domain generalization abilities. Further analysis and ablation study suggest that EMoE mitigates negative knowledge transfer and is robust to various configurations. Code is available at https://github.com/qiuzh20/EMoE

Symbolic regression (SR) is a powerful technique for discovering the underlying mathematical expressions from observed data. Inspired by the success of deep learning, recent efforts have focused on two categories for SR methods. One is using a neural network or genetic programming to search the expression tree directly. Although this has shown promising results, the large search space poses difficulties in learning constant factors and processing high-dimensional problems. Another approach is leveraging a transformer-based model training on synthetic data and offers advantages in inference speed. However, this method is limited to fixed small numbers of dimensions and may encounter inference problems when given data is out-of-distribution compared to the synthetic data. In this work, we propose DySymNet, a novel neural-guided Dynamic Symbolic Network for SR. Instead of searching for expressions within a large search space, we explore DySymNet with various structures and optimize them to identify expressions that better-fitting the data. With a topology structure like neural networks, DySymNet not only tackles the challenge of high-dimensional problems but also proves effective in optimizing constants. Based on extensive numerical experiments using low-dimensional public standard benchmarks and the well-known SRBench with more variables, our method achieves state-of-the-art performance in terms of fitting accuracy and robustness to noise.

Graph Neural Networks have gained huge interest in the past few years. These powerful algorithms expanded deep learning models to non-Euclidean space and were able to achieve state of art performance in various applications including recommender systems and social networks. However, this performance is based on static graph structures assumption which limits the Graph Neural Networks performance when the data varies with time. Spatiotemporal Graph Neural Networks are extension of Graph Neural Networks that takes the time factor into account. Recently, various Spatiotemporal Graph Neural Network algorithms were proposed and achieved superior performance compared to other deep learning algorithms in several time dependent applications. This survey discusses interesting topics related to Spatiotemporal Graph Neural Networks, including algorithms, applications, and open challenges.

For sequence models with large vocabularies, a majority of network parameters lie in the input and output layers. In this work, we describe a new method, DeFINE, for learning deep token representations efficiently. Our architecture uses a hierarchical structure with novel skip-connections which allows for the use of low dimensional input and output layers, reducing total parameters and training time while delivering similar or better performance versus existing methods. DeFINE can be incorporated easily in new or existing sequence models. Compared to state-of-the-art methods including adaptive input representations, this technique results in a 6% to 20% drop in perplexity. On WikiText-103, DeFINE reduces the total parameters of Transformer-XL by half with minimal impact on performance. On the Penn Treebank, DeFINE improves AWD-LSTM by 4 points with a 17% reduction in parameters, achieving comparable performance to state-of-the-art methods with fewer parameters. For machine translation, DeFINE improves the efficiency of the Transformer model by about 1.4 times while delivering similar performance.

Predicting flows that occur both through and around porous bodies is challenging due to coupled physics across fluid and porous regions and the need to generalize across diverse geometries and boundary conditions. We address this problem using two Physics Informed learning approaches: Physics Informed PointNets (PIPN) and Physics Informed Geometry Aware Neural Operator (P-IGANO). We enforce the incompressible Navier Stokes equations in the free-flow region and a Darcy Forchheimer extension in the porous region within a unified loss and condition the networks on geometry and material parameters. Datasets are generated with OpenFOAM on 2D ducts containing porous obstacles and on 3D windbreak scenarios with tree canopies and buildings. We first verify the pipeline via the method of manufactured solutions, then assess generalization to unseen shapes, and for PI-GANO, to variable boundary conditions and parameter settings. The results show consistently low velocity and pressure errors in both seen and unseen cases, with accurate reproduction of the wake structures. Performance degrades primarily near sharp interfaces and in regions with large gradients. Overall, the study provides a first systematic evaluation of PIPN/PI-GANO for simultaneous through-and-around porous flows and shows their potential to accelerate design studies without retraining per geometry.

Looped Transformers have shown exceptional neural algorithmic reasoning capability in simulating traditional graph algorithms, but their application to more complex structures like hypergraphs remains underexplored. Hypergraphs generalize graphs by modeling higher-order relationships among multiple entities, enabling richer representations but introducing significant computational challenges. In this work, we extend the Loop Transformer architecture's neural algorithmic reasoning capability to simulate hypergraph algorithms, addressing the gap between neural networks and combinatorial optimization over hypergraphs. Specifically, we propose a novel degradation mechanism for reducing hypergraphs to graph representations, enabling the simulation of graph-based algorithms, such as Dijkstra's shortest path. Furthermore, we introduce a hyperedge-aware encoding scheme to simulate hypergraph-specific algorithms, exemplified by Helly's algorithm. We establish theoretical guarantees for these simulations, demonstrating the feasibility of processing high-dimensional and combinatorial data using Loop Transformers. This work highlights the potential of Transformers as general-purpose algorithmic solvers for structured data.

Shape abstraction is an important task for simplifying complex geometric structures while retaining essential features. Sweep surfaces, commonly found in human-made objects, aid in this process by effectively capturing and representing object geometry, thereby facilitating abstraction. In this paper, we introduce \papername, a novel approach to shape abstraction through sweep surfaces. We propose an effective parameterization for sweep surfaces, utilizing superellipses for profile representation and B-spline curves for the axis. This compact representation, requiring as few as 14 float numbers, facilitates intuitive and interactive editing while preserving shape details effectively. Additionally, by introducing a differentiable neural sweeper and an encoder-decoder architecture, we demonstrate the ability to predict sweep surface representations without supervision. We show the superiority of our model through several quantitative and qualitative experiments throughout the paper. Our code is available at https://mingrui-zhao.github.io/SweepNet/

Tabular data is arguably one of the most commonly used data structures in various practical domains, including finance, healthcare and e-commerce. The inherent heterogeneity allows tabular data to store rich information. However, based on a recently published tabular benchmark, we can see deep neural networks still fall behind tree-based models on tabular datasets. In this paper, we propose Trompt--which stands for Tabular Prompt--a novel architecture inspired by prompt learning of language models. The essence of prompt learning is to adjust a large pre-trained model through a set of prompts outside the model without directly modifying the model. Based on this idea, Trompt separates the learning strategy of tabular data into two parts. The first part, analogous to pre-trained models, focus on learning the intrinsic information of a table. The second part, analogous to prompts, focus on learning the variations among samples. Trompt is evaluated with the benchmark mentioned above. The experimental results demonstrate that Trompt outperforms state-of-the-art deep neural networks and is comparable to tree-based models.

In this paper, we present a new MTL framework that searches for structures optimized for multiple tasks with diverse graph topologies and shares features among tasks. We design a restricted DAG-based central network with read-in/read-out layers to build topologically diverse task-adaptive structures while limiting search space and time. We search for a single optimized network that serves as multiple task adaptive sub-networks using our three-stage training process. To make the network compact and discretized, we propose a flow-based reduction algorithm and a squeeze loss used in the training process. We evaluate our optimized network on various public MTL datasets and show ours achieves state-of-the-art performance. An extensive ablation study experimentally validates the effectiveness of the sub-module and schemes in our framework.

As lung cancer evolves, the presence of enlarged and potentially malignant lymph nodes must be assessed to properly estimate disease progression and select the best treatment strategy. Following the clinical guidelines, estimation of short-axis diameter and mediastinum station are paramount for correct diagnosis. A method for accurate and automatic segmentation is hence decisive for quantitatively describing lymph nodes. In this study, the use of 3D convolutional neural networks, either through slab-wise schemes or the leveraging of downsampled entire volumes, is investigated. Furthermore, the potential impact from simple ensemble strategies is considered. As lymph nodes have similar attenuation values to nearby anatomical structures, we suggest using the knowledge of other organs as prior information to guide the segmentation task. To assess the segmentation and instance detection performances, a 5-fold cross-validation strategy was followed over a dataset of 120 contrast-enhanced CT volumes. For the 1178 lymph nodes with a short-axis diameter geq10 mm, our best performing approach reached a patient-wise recall of 92%, a false positive per patient ratio of 5, and a segmentation overlap of 80.5%. The method performs similarly well across all stations. Fusing a slab-wise and a full volume approach within an ensemble scheme generated the best performances. The anatomical priors guiding strategy is promising, yet a larger set than four organs appears needed to generate an optimal benefit. A larger dataset is also mandatory, given the wide range of expressions a lymph node can exhibit (i.e., shape, location, and attenuation), and contrast uptake variations.

Neural Module Network (NMN) is a machine learning model for solving the visual question answering tasks. NMN uses programs to encode modules' structures, and its modularized architecture enables it to solve logical problems more reasonably. However, because of the non-differentiable procedure of module selection, NMN is hard to be trained end-to-end. To overcome this problem, existing work either included ground-truth program into training data or applied reinforcement learning to explore the program. However, both of these methods still have weaknesses. In consideration of this, we proposed a new learning framework for NMN. Graph-based Heuristic Search is the algorithm we proposed to discover the optimal program through a heuristic search on the data structure named Program Graph. Our experiments on FigureQA and CLEVR dataset show that our methods can realize the training of NMN without ground-truth programs and achieve superior efficiency over existing reinforcement learning methods in program exploration.

Current neural architecture search (NAS) strategies focus only on finding a single, good, architecture. They offer little insight into why a specific network is performing well, or how we should modify the architecture if we want further improvements. We propose a Bayesian optimisation (BO) approach for NAS that combines the Weisfeiler-Lehman graph kernel with a Gaussian process surrogate. Our method optimises the architecture in a highly data-efficient manner: it is capable of capturing the topological structures of the architectures and is scalable to large graphs, thus making the high-dimensional and graph-like search spaces amenable to BO. More importantly, our method affords interpretability by discovering useful network features and their corresponding impact on the network performance. Indeed, we demonstrate empirically that our surrogate model is capable of identifying useful motifs which can guide the generation of new architectures. We finally show that our method outperforms existing NAS approaches to achieve the state of the art on both closed- and open-domain search spaces.

Although end-to-end neural text-to-speech (TTS) methods (such as Tacotron2) are proposed and achieve state-of-the-art performance, they still suffer from two problems: 1) low efficiency during training and inference; 2) hard to model long dependency using current recurrent neural networks (RNNs). Inspired by the success of Transformer network in neural machine translation (NMT), in this paper, we introduce and adapt the multi-head attention mechanism to replace the RNN structures and also the original attention mechanism in Tacotron2. With the help of multi-head self-attention, the hidden states in the encoder and decoder are constructed in parallel, which improves the training efficiency. Meanwhile, any two inputs at different times are connected directly by self-attention mechanism, which solves the long range dependency problem effectively. Using phoneme sequences as input, our Transformer TTS network generates mel spectrograms, followed by a WaveNet vocoder to output the final audio results. Experiments are conducted to test the efficiency and performance of our new network. For the efficiency, our Transformer TTS network can speed up the training about 4.25 times faster compared with Tacotron2. For the performance, rigorous human tests show that our proposed model achieves state-of-the-art performance (outperforms Tacotron2 with a gap of 0.048) and is very close to human quality (4.39 vs 4.44 in MOS).

Learning neural implicit surfaces from volume rendering has become popular for multi-view reconstruction. Neural surface reconstruction approaches can recover complex 3D geometry that are difficult for classical Multi-view Stereo (MVS) approaches, such as non-Lambertian surfaces and thin structures. However, one key assumption for these methods is knowing accurate camera parameters for the input multi-view images, which are not always available. In this paper, we present NoPose-NeuS, a neural implicit surface reconstruction method that extends NeuS to jointly optimize camera poses with the geometry and color networks. We encode the camera poses as a multi-layer perceptron (MLP) and introduce two additional losses, which are multi-view feature consistency and rendered depth losses, to constrain the learned geometry for better estimated camera poses and scene surfaces. Extensive experiments on the DTU dataset show that the proposed method can estimate relatively accurate camera poses, while maintaining a high surface reconstruction quality with 0.89 mean Chamfer distance.

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network (GNN) is a particular type of neural network which processes data that can be represented as graphs. This allows for efficient representation of complex geometries that can change during conceptual design of a structure or a product. In this study, we propose a novel graph embedding technique for efficient representation of 3D stiffened panels by considering separate plate domains as vertices. This approach is considered using Graph Sampling and Aggregation (GraphSAGE) to predict stress distributions in stiffened panels with varying geometries. A comparison between a finite-element-vertex graph representation is conducted to demonstrate the effectiveness of the proposed approach. A comprehensive parametric study is performed to examine the effect of structural geometry on the prediction performance. Our results demonstrate the immense potential of graph neural networks with the proposed graph embedding method as robust reduced-order models for 3D structures.

In this work we address the problem of landmark-based segmentation for anatomical structures. We propose HybridGNet, an encoder-decoder neural architecture which combines standard convolutions for image feature encoding, with graph convolutional neural networks to decode plausible representations of anatomical structures. We benchmark the proposed architecture considering other standard landmark and pixel-based models for anatomical segmentation in chest x-ray images, and found that HybridGNet is more robust to image occlusions. We also show that it can be used to construct landmark-based segmentations from pixel level annotations. Our experimental results suggest that HybridGNet produces accurate and anatomically plausible landmark-based segmentations, by naturally incorporating shape constraints within the decoding process via spectral convolutions.

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training. This work presents a new dataset and benchmark called nabla^2DFT that is based on the nablaDFT. It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models. The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object. All calculations were performed at the DFT level (omegaB97X-D/def2-SVP) for each conformation. Moreover, nabla^2DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.

Dynamic programming (DP) algorithms for combinatorial optimization problems work with taking maximization, minimization, and classical addition in their recursion algorithms. The associated value functions correspond to convex polyhedra in the max plus semiring. Existing Neural Algorithmic Reasoning models, however, rely on softmax-normalized dot-product attention where the smooth exponential weighting blurs these sharp polyhedral structures and collapses when evaluated on out-of-distribution (OOD) settings. We introduce Tropical attention, a novel attention function that operates natively in the max-plus semiring of tropical geometry. We prove that Tropical attention can approximate tropical circuits of DP-type combinatorial algorithms. We then propose that using Tropical transformers enhances empirical OOD performance in both length generalization and value generalization, on algorithmic reasoning tasks, surpassing softmax baselines while remaining stable under adversarial attacks. We also present adversarial-attack generalization as a third axis for Neural Algorithmic Reasoning benchmarking. Our results demonstrate that Tropical attention restores the sharp, scale-invariant reasoning absent from softmax.

Transformer-based models dominate NLP tasks like sentiment analysis, machine translation, and claim verification. However, their massive computational demands and lack of interpretability pose challenges for real-world applications requiring efficiency and transparency. In this work, we explore Graph Neural Networks (GNNs) and Hyperbolic Graph Neural Networks (HGNNs) as lightweight yet effective alternatives for Environmental Claim Detection, reframing it as a graph classification problem. We construct dependency parsing graphs to explicitly model syntactic structures, using simple word embeddings (word2vec) for node features with dependency relations encoded as edge features. Our results demonstrate that these graph-based models achieve comparable or superior performance to state-of-the-art transformers while using 30x fewer parameters. This efficiency highlights the potential of structured, interpretable, and computationally efficient graph-based approaches.

In theoretical neuroscience, recent work leverages deep learning tools to explore how some network attributes critically influence its learning dynamics. Notably, initial weight distributions with small (resp. large) variance may yield a rich (resp. lazy) regime, where significant (resp. minor) changes to network states and representation are observed over the course of learning. However, in biology, neural circuit connectivity could exhibit a low-rank structure and therefore differs markedly from the random initializations generally used for these studies. As such, here we investigate how the structure of the initial weights -- in particular their effective rank -- influences the network learning regime. Through both empirical and theoretical analyses, we discover that high-rank initializations typically yield smaller network changes indicative of lazier learning, a finding we also confirm with experimentally-driven initial connectivity in recurrent neural networks. Conversely, low-rank initialization biases learning towards richer learning. Importantly, however, as an exception to this rule, we find lazier learning can still occur with a low-rank initialization that aligns with task and data statistics. Our research highlights the pivotal role of initial weight structures in shaping learning regimes, with implications for metabolic costs of plasticity and risks of catastrophic forgetting.

Superconductivity allows electrical current to flow without any energy loss, and thus making solids superconducting is a grand goal of physics, material science, and electrical engineering. More than 16 Nobel Laureates have been awarded for their contribution to superconductivity research. Superconductors are valuable for sustainable development goals (SDGs), such as climate change mitigation, affordable and clean energy, industry, innovation and infrastructure, and so on. However, a unified physics theory explaining all superconductivity mechanism is still unknown. It is believed that superconductivity is microscopically due to not only molecular compositions but also the geometric crystal structure. Hence a new dataset, S2S, containing both crystal structures and superconducting critical temperature, is built upon SuperCon and Material Project. Based on this new dataset, we propose a novel model, S2SNet, which utilizes the attention mechanism for superconductivity prediction. To overcome the shortage of data, S2SNet is pre-trained on the whole Material Project dataset with Masked-Language Modeling (MLM). S2SNet makes a new state-of-the-art, with out-of-sample accuracy of 92% and Area Under Curve (AUC) of 0.92. To the best of our knowledge, S2SNet is the first work to predict superconductivity with only information of crystal structures. This work is beneficial to superconductivity discovery and further SDGs. Code and datasets are available in https://github.com/zjuKeLiu/S2SNet

Graph Neural Networks (GNNs) are a powerful tool for machine learning on graphs.GNNs combine node feature information with the graph structure by recursively passing neural messages along edges of the input graph. However, incorporating both graph structure and feature information leads to complex models, and explaining predictions made by GNNs remains unsolved. Here we propose GNNExplainer, the first general, model-agnostic approach for providing interpretable explanations for predictions of any GNN-based model on any graph-based machine learning task. Given an instance, GNNExplainer identifies a compact subgraph structure and a small subset of node features that have a crucial role in GNN's prediction. Further, GNNExplainer can generate consistent and concise explanations for an entire class of instances. We formulate GNNExplainer as an optimization task that maximizes the mutual information between a GNN's prediction and distribution of possible subgraph structures. Experiments on synthetic and real-world graphs show that our approach can identify important graph structures as well as node features, and outperforms baselines by 17.1% on average. GNNExplainer provides a variety of benefits, from the ability to visualize semantically relevant structures to interpretability, to giving insights into errors of faulty GNNs.

We propose, implement, and compare with competitors a new architecture of equivariant neural networks based on geometric (Clifford) algebras: Generalized Lipschitz Group Equivariant Neural Networks (GLGENN). These networks are equivariant to all pseudo-orthogonal transformations, including rotations and reflections, of a vector space with any non-degenerate or degenerate symmetric bilinear form. We propose a weight-sharing parametrization technique that takes into account the fundamental structures and operations of geometric algebras. Due to this technique, GLGENN architecture is parameter-light and has less tendency to overfitting than baseline equivariant models. GLGENN outperforms or matches competitors on several benchmarking equivariant tasks, including estimation of an equivariant function and a convex hull experiment, while using significantly fewer optimizable parameters.

Feature-based image matching has extensive applications in computer vision. Keypoints detected in images can be naturally represented as graph structures, and Graph Neural Networks (GNNs) have been shown to outperform traditional deep learning techniques. Consequently, the paradigm of image matching via GNNs has gained significant prominence in recent academic research. In this paper, we first introduce an innovative adaptive graph construction method that utilizes a filtering mechanism based on distance and dynamic threshold similarity. This method dynamically adjusts the criteria for incorporating new vertices based on the characteristics of existing vertices, allowing for the construction of more precise and robust graph structures while avoiding redundancy. We further combine the vertex processing capabilities of GNNs with the global awareness capabilities of Transformers to enhance the model's representation of spatial and feature information within graph structures. This hybrid model provides a deeper understanding of the interrelationships between vertices and their contributions to the matching process. Additionally, we employ the Sinkhorn algorithm to iteratively solve for optimal matching results. Finally, we validate our system using extensive image datasets and conduct comprehensive comparative experiments. Experimental results demonstrate that our system achieves an average improvement of 3.8x-40.3x in overall matching performance. Additionally, the number of vertices and edges significantly impacts training efficiency and memory usage; therefore, we employ multi-GPU technology to accelerate the training process. Our code is available at https://github.com/songxf1024/GIMS.

Grid-based structures are commonly used to encode explicit features for graphics primitives such as images, signed distance functions (SDF), and neural radiance fields (NeRF) due to their simple implementation. However, in n-dimensional space, calculating the value of a sampled point requires interpolating the values of its 2^n neighboring vertices. The exponential scaling with dimension leads to significant computational overheads. To address this issue, we propose a simplex-based approach for encoding graphics primitives. The number of vertices in a simplex-based structure increases linearly with dimension, making it a more efficient and generalizable alternative to grid-based representations. Using the non-axis-aligned simplicial structure property, we derive and prove a coordinate transformation, simplicial subdivision, and barycentric interpolation scheme for efficient sampling, which resembles transformation procedures in the simplex noise algorithm. Finally, we use hash tables to store multiresolution features of all interest points in the simplicial grid, which are passed into a tiny fully connected neural network to parameterize graphics primitives. We implemented a detailed simplex-based structure encoding algorithm in C++ and CUDA using the methods outlined in our approach. In the 2D image fitting task, the proposed method is capable of fitting a giga-pixel image with 9.4% less time compared to the baseline method proposed by instant-ngp, while maintaining the same quality and compression rate. In the volumetric rendering setup, we observe a maximum 41.2% speedup when the samples are dense enough.

Characterizing the relationship between neural population activity and behavioral data is a central goal of neuroscience. While latent variable models (LVMs) are successful in describing high-dimensional time-series data, they are typically only designed for a single type of data, making it difficult to identify structure shared across different experimental data modalities. Here, we address this shortcoming by proposing an unsupervised LVM which extracts temporally evolving shared and independent latents for distinct, simultaneously recorded experimental modalities. We do this by combining Gaussian Process Factor Analysis (GPFA), an interpretable LVM for neural spiking data with temporally smooth latent space, with Gaussian Process Variational Autoencoders (GP-VAEs), which similarly use a GP prior to characterize correlations in a latent space, but admit rich expressivity due to a deep neural network mapping to observations. We achieve interpretability in our model by partitioning latent variability into components that are either shared between or independent to each modality. We parameterize the latents of our model in the Fourier domain, and show improved latent identification using this approach over standard GP-VAE methods. We validate our model on simulated multi-modal data consisting of Poisson spike counts and MNIST images that scale and rotate smoothly over time. We show that the multi-modal GP-VAE (MM-GPVAE) is able to not only identify the shared and independent latent structure across modalities accurately, but provides good reconstructions of both images and neural rates on held-out trials. Finally, we demonstrate our framework on two real world multi-modal experimental settings: Drosophila whole-brain calcium imaging alongside tracked limb positions, and Manduca sexta spike train measurements from ten wing muscles as the animal tracks a visual stimulus.

Message-passing graph neural networks (MPNNs) emerged as powerful tools for processing graph-structured input. However, they operate on a fixed input graph structure, ignoring potential noise and missing information. Furthermore, their local aggregation mechanism can lead to problems such as over-squashing and limited expressive power in capturing relevant graph structures. Existing solutions to these challenges have primarily relied on heuristic methods, often disregarding the underlying data distribution. Hence, devising principled approaches for learning to infer graph structures relevant to the given prediction task remains an open challenge. In this work, leveraging recent progress in exact and differentiable k-subset sampling, we devise probabilistically rewired MPNNs (PR-MPNNs), which learn to add relevant edges while omitting less beneficial ones. For the first time, our theoretical analysis explores how PR-MPNNs enhance expressive power, and we identify precise conditions under which they outperform purely randomized approaches. Empirically, we demonstrate that our approach effectively mitigates issues like over-squashing and under-reaching. In addition, on established real-world datasets, our method exhibits competitive or superior predictive performance compared to traditional MPNN models and recent graph transformer architectures.

Neural fields, which represent signals as a function parameterized by a neural network, are a promising alternative to traditional discrete vector or grid-based representations. Compared to discrete representations, neural representations both scale well with increasing resolution, are continuous, and can be many-times differentiable. However, given a dataset of signals that we would like to represent, having to optimize a separate neural field for each signal is inefficient, and cannot capitalize on shared information or structures among signals. Existing generalization methods view this as a meta-learning problem and employ gradient-based meta-learning to learn an initialization which is then fine-tuned with test-time optimization, or learn hypernetworks to produce the weights of a neural field. We instead propose a new paradigm that views the large-scale training of neural representations as a part of a partially-observed neural process framework, and leverage neural process algorithms to solve this task. We demonstrate that this approach outperforms both state-of-the-art gradient-based meta-learning approaches and hypernetwork approaches.

Segmentation of the coronary artery is an important task for the quantitative analysis of coronary computed tomography angiography (CCTA) images and is being stimulated by the field of deep learning. However, the complex structures with tiny and narrow branches of the coronary artery bring it a great challenge. Coupled with the medical image limitations of low resolution and poor contrast, fragmentations of segmented vessels frequently occur in the prediction. Therefore, a geometry-based cascaded segmentation method is proposed for the coronary artery, which has the following innovations: 1) Integrating geometric deformation networks, we design a cascaded network for segmenting the coronary artery and vectorizing results. The generated meshes of the coronary artery are continuous and accurate for twisted and sophisticated coronary artery structures, without fragmentations. 2) Different from mesh annotations generated by the traditional marching cube method from voxel-based labels, a finer vectorized mesh of the coronary artery is reconstructed with the regularized morphology. The novel mesh annotation benefits the geometry-based segmentation network, avoiding bifurcation adhesion and point cloud dispersion in intricate branches. 3) A dataset named CCA-200 is collected, consisting of 200 CCTA images with coronary artery disease. The ground truths of 200 cases are coronary internal diameter annotations by professional radiologists. Extensive experiments verify our method on our collected dataset CCA-200 and public ASOCA dataset, with a Dice of 0.778 on CCA-200 and 0.895 on ASOCA, showing superior results. Especially, our geometry-based model generates an accurate, intact and smooth coronary artery, devoid of any fragmentations of segmented vessels.

Efficient reasoning about the semantic, spatial, and temporal structure of a scene is a crucial prerequisite for autonomous driving. We present NEural ATtention fields (NEAT), a novel representation that enables such reasoning for end-to-end imitation learning models. NEAT is a continuous function which maps locations in Bird's Eye View (BEV) scene coordinates to waypoints and semantics, using intermediate attention maps to iteratively compress high-dimensional 2D image features into a compact representation. This allows our model to selectively attend to relevant regions in the input while ignoring information irrelevant to the driving task, effectively associating the images with the BEV representation. In a new evaluation setting involving adverse environmental conditions and challenging scenarios, NEAT outperforms several strong baselines and achieves driving scores on par with the privileged CARLA expert used to generate its training data. Furthermore, visualizing the attention maps for models with NEAT intermediate representations provides improved interpretability.

The field of texture synthesis has witnessed important progresses over the last years, most notably through the use of Convolutional Neural Networks. However, neural synthesis methods still struggle to reproduce large scale structures, especially with high resolution textures. To address this issue, we first introduce a simple multi-resolution framework that efficiently accounts for long-range dependency. Then, we show that additional statistical constraints further improve the reproduction of textures with strong regularity. This can be achieved by constraining both the Gram matrices of a neural network and the power spectrum of the image. Alternatively one may constrain only the autocorrelation of the features of the network and drop the Gram matrices constraints. In an experimental part, the proposed methods are then extensively tested and compared to alternative approaches, both in an unsupervised way and through a user study. Experiments show the interest of the multi-scale scheme for high resolution textures and the interest of combining it with additional constraints for regular textures.

We do not speak word by word from scratch; our brain quickly structures a pattern like sth do sth at someplace and then fill in the detailed descriptions. To render existing encoder-decoder image captioners such human-like reasoning, we propose a novel framework: learning to Collocate Neural Modules (CNM), to generate the `inner pattern' connecting visual encoder and language decoder. Unlike the widely-used neural module networks in visual Q\&A, where the language (ie, question) is fully observable, CNM for captioning is more challenging as the language is being generated and thus is partially observable. To this end, we make the following technical contributions for CNM training: 1) compact module design --- one for function words and three for visual content words (eg, noun, adjective, and verb), 2) soft module fusion and multi-step module execution, robustifying the visual reasoning in partial observation, 3) a linguistic loss for module controller being faithful to part-of-speech collocations (eg, adjective is before noun). Extensive experiments on the challenging MS-COCO image captioning benchmark validate the effectiveness of our CNM image captioner. In particular, CNM achieves a new state-of-the-art 127.9 CIDEr-D on Karpathy split and a single-model 126.0 c40 on the official server. CNM is also robust to few training samples, eg, by training only one sentence per image, CNM can halve the performance loss compared to a strong baseline.

Nowadays, the Convolutional Neural Networks (CNNs) have achieved impressive performance on many computer vision related tasks, such as object detection, image recognition, image retrieval, etc. These achievements benefit from the CNNs outstanding capability to learn the input features with deep layers of neuron structures and iterative training process. However, these learned features are hard to identify and interpret from a human vision perspective, causing a lack of understanding of the CNNs internal working mechanism. To improve the CNN interpretability, the CNN visualization is well utilized as a qualitative analysis method, which translates the internal features into visually perceptible patterns. And many CNN visualization works have been proposed in the literature to interpret the CNN in perspectives of network structure, operation, and semantic concept. In this paper, we expect to provide a comprehensive survey of several representative CNN visualization methods, including Activation Maximization, Network Inversion, Deconvolutional Neural Networks (DeconvNet), and Network Dissection based visualization. These methods are presented in terms of motivations, algorithms, and experiment results. Based on these visualization methods, we also discuss their practical applications to demonstrate the significance of the CNN interpretability in areas of network design, optimization, security enhancement, etc.