ICLR 2024 论文列表

Generalizing Neural Radiance Fields (NeRF) to new scenes is a significant challenge that existing approaches struggle to address without extensive modifications to vanilla NeRF framework. We introduce **InsertNeRF**, a method for **INS**tilling g**E**ne**R**alizabili**T**y into **NeRF**. By utilizing multiple plug-and-play HyperNet modules, InsertNeRF dynamically tailors NeRF's weights to specific reference scenes, transforming multi-scale sampling-aware features into scene-specific representations. This novel design allows for more accurate and efficient representations of complex appearances and geometries. Experiments show that this method not only achieves superior generalization performance but also provides a flexible pathway for integration with other NeRF-like systems, even in sparse input settings. Code will be available at: https://github.com/bbbbby-99/InsertNeRF.

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 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 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.

With the continuous advancement of neural network methodologies, time series prediction has attracted substantial interest over the past decades. Nonetheless, the interpretability of neural networks is insufficient and the utilization of deep learning techniques for prediction necessitates significant computational expenditures, rendering its application arduous in numerous scenarios. In order to tackle this challenge, an interpretable sparse system identification method which does not require a time-consuming training through back-propagation is proposed in this study. This method integrates advantages from both knowledge-based and data-driven approaches, and constructs dictionary functions by leveraging Fourier basis and taking into account both the long-term trends and the short-term fluctuations behind data. By using the $l_1$ norm for sparse optimization, prediction results can be gained with an explicit sparse expression function and an extremely high accuracy. The performance evaluation of the proposed method is conducted on comprehensive benchmark datasets, including ETT, Exchange, and ILI. Results reveal that our proposed method attains a significant overall improvement of more than 20\% in accordance with the most recent state-of-the-art deep learning methodologies. Additionally, our method demonstrates the efficient training capability on only CPUs. Therefore, this study may shed some light onto the realm of time series reconstruction and prediction.

Object-centric architectures usually apply a differentiable module to the entire feature map to decompose it into sets of entity representations called slots. Some of these methods structurally resemble clustering algorithms, where the cluster's center in latent space serves as a slot representation. Slot Attention is an example of such a method, acting as a learnable analog of the soft k-means algorithm. Our work employs a learnable clustering method based on the Gaussian Mixture Model. Unlike other approaches, we represent slots not only as centers of clusters but also incorporate information about the distance between clusters and assigned vectors, leading to more expressive slot representations. Our experiments demonstrate that using this approach instead of Slot Attention improves performance in object-centric scenarios, achieving state-of-the-art results in the set property prediction task.

The rapid development of large language models (LLMs) has not only provided numerous opportunities but also presented significant challenges. This becomes particularly evident when LLMs inadvertently generate harmful or toxic content, either unintentionally or because of intentional inducement. Existing alignment methods usually direct LLMs toward the favorable outcomes by utilizing human-annotated, flawless instruction-response pairs. Conversely, this study proposes a novel alignment technique based on mistake analysis, which deliberately exposes LLMs to erroneous content to learn the reasons for mistakes and how to avoid them. In this case, mistakes are repurposed into valuable data for alignment, effectively helping to avoid the production of erroneous responses. Without external models or human annotations, our method leverages a model's intrinsic ability to discern undesirable mistakes and improves the safety of its generated responses. Experimental results reveal that our method outperforms existing alignment approaches in enhancing model safety while maintaining the overall utility.

In reinforcement learning, agents often learn policies for specific tasks without the ability to generalize this knowledge to related tasks. This paper introduces an algorithm that attempts to address this limitation by decomposing neural networks encoding policies for Markov Decision Processes into reusable sub-policies, which are used to synthesize temporally extended actions, or options. We consider neural networks with piecewise linear activation functions, so that they can be mapped to an equivalent tree that is similar to oblique decision trees. Since each node in such a tree serves as a function of the input of the tree, each sub-tree is a sub-policy of the main policy. We turn each of these sub-policies into options by wrapping it with while-loops of varied number of iterations. Given the large number of options, we propose a selection mechanism based on minimizing the Levin loss for a uniform policy on these options. Empirical results in two grid-world domains where exploration can be difficult confirm that our method can identify useful options, thereby accelerating the learning process on similar but different tasks.

Zero-shot learning in prompted vision-language models, the practice of crafting prompts to build classifiers without an explicit training process, has achieved impressive performance in many settings. This success presents a seemingly surprising observation: these methods suffer relatively little from overfitting, i.e., when a prompt is manually engineered to achieve low error on a given training set (thus rendering the method no longer actually zero-shot), the approach still performs well on held-out test data. In this paper, we show that we can explain such performance well via recourse to classical PAC-Bayes bounds. Specifically, we show that the discrete nature of prompts, combined with a PAC-Bayes prior given by a language model, results in generalization bounds that are remarkably tight by the standards of the literature: for instance, the generalization bound of an ImageNet classifier is often within a few percentage points of the true test error. We demonstrate empirically that this holds for existing handcrafted prompts and prompts generated through simple greedy search. Furthermore, the resulting bound is well-suited for model selection: the models with the best bound typically also have the best test performance. This work thus provides a possible justification for the widespread practice of "prompt engineering," even if it seems that such methods could potentially overfit the training data.

Graph contrastive learning (GCL) has become a powerful tool for learning graph data, but its scalability remains a significant challenge. In this work, we propose a simple yet effective training framework called Structural Compression (StructComp) to address this issue. Inspired by a sparse low-rank approximation on the diffusion matrix, StructComp trains the encoder with the compressed nodes. This allows the encoder not to perform any message passing during the training stage, and significantly reduces the number of sample pairs in the contrastive loss. We theoretically prove that the original GCL loss can be approximated with the contrastive loss computed by StructComp. Moreover, StructComp can be regarded as an additional regularization term for GCL models, resulting in a more robust encoder. Empirical studies on various datasets show that StructComp greatly reduces the time and memory consumption while improving model performance compared to the vanilla GCL models and scalable training methods.

Recently, Input Mixup, which augments virtual samples by interpolating input features and corresponding labels, is one of the promising methods to alleviate the over-fitting problem on various domains including image classification and natural language processing because of its ability to generate a variety of virtual samples, and ease of usability and versatility. However, designing Input Mixup for the node classification is still challenging due to the irregularity issue that each node contains a different number of neighboring nodes for input and the alignment issue that how to align and interpolate two sets of neighboring nodes is not well-defined when two nodes are interpolated. To address the issues, this paper proposes a novel Mixup method, called iGraphMix, tailored to node classification. Our method generates virtual nodes and their edges by interpolating input features and labels, and attaching sampled neighboring nodes. The virtual graphs generated by iGraphMix serve as inputs for graph neural networks (GNNs) training, thereby facilitating its easy application to various GNNs and enabling effective combination with other augmentation methods. We mathematically prove that training GNNs with iGraphMix leads to better generalization performance compared to that without augmentation, and our experiments support the theoretical findings.

In Online Continual Learning (OCL) a learning system receives a stream of data and sequentially performs prediction and training steps. Key challenges in OCL include automatic adaptation to the specific non-stationary structure of the data and maintaining appropriate predictive uncertainty. To address these challenges we introduce a probabilistic Bayesian online learning approach that utilizes a (possibly pretrained) neural representation and a state space model over the linear predictor weights. Non-stationarity in the linear predictor weights is modelled using a “parameter drift” transition density, parametrized by a coefficient that quantifies forgetting. Inference in the model is implemented with efficient Kalman filter recursions which track the posterior distribution over the linear weights, while online SGD updates over the transition dynamics coefficient allow for adaptation to the non-stationarity observed in the data. While the framework is developed assuming a linear Gaussian model, we extend it to deal with classification problems and for fine-tuning the deep learning representation. In a set of experiments in multi-class classification using data sets such as CIFAR-100 and CLOC we demonstrate the model's predictive ability and its flexibility in capturing non-stationarity.

We introduce Clifford Group Equivariant Simplicial Message Passing Networks, a method for steerable $\mathrm{E}(n)$-equivariant message passing on simplicial complexes. Our method integrates the expressivity of Clifford group-equivariant layers with simplicial message passing, which is topologically more intricate than regular graph message passing. Clifford algebras include higher-order objects such as bivectors and trivectors, which express geometric features (e.g., areas, volumes) derived from vectors. Using this knowledge, we represent simplex features through geometric products of their vertices. To achieve efficient simplicial message passing, we share the parameters of the message network across different dimensions. Additionally, we restrict the final message to an aggregation of the incoming messages from different dimensions, leading to what we term *shared* simplicial message passing. Experimental results show that our method is able to outperform both equivariant and simplicial graph neural networks on a variety of geometric tasks.

The static synaptic connectivity of neuronal circuits stands in direct contrast to the dynamics of their function. As in changing community interactions, different neurons can participate actively in various combinations to effect behaviors at different times. We introduce an unsupervised approach to learn the dynamic affinities between neurons in live, behaving animals, and to reveal which communities form among neurons at different times. The inference occurs in two major steps. First, pairwise non-linear affinities between neuronal traces from brain-wide calcium activity are organized by non-negative tensor factorization (NTF). Each factor specifies which groups of neurons are most likely interacting for an inferred interval in time, and for which animals. Finally, a generative model that allows for weighted community detection is applied to the functional motifs produced by NTF to reveal a dynamic functional connectome. Since time codes the different experimental variables (e.g., application of chemical stimuli), this provides an atlas of neural motifs active during separate stages of an experiment (e.g., stimulus application or spontaneous behaviors). Results from our analysis are experimentally validated, confirming that our method is able to robustly predict causal interactions between neurons to generate behavior.

Knowledge hallucination have raised widespread concerns for the security and reliability of deployed LLMs. Previous efforts in detecting hallucinations have been employed at logit-level uncertainty estimation or language-level self-consistency evaluation, where the semantic information is inevitably lost during the token-decoding procedure. Thus, we propose to explore the dense semantic information retained within LLMs' \textbf{IN}ternal \textbf{S}tates for halluc\textbf{I}nation \textbf{DE}tection (\textbf{INSIDE}). In particular, a simple yet effective \textbf{EigenScore} metric is proposed to better evaluate responses' self-consistency, which exploits the eigenvalues of responses' covariance matrix to measure the semantic consistency/diversity in the dense embedding space. Furthermore, from the perspective of self-consistent hallucination detection, a test time feature clipping approach is explored to truncate extreme activations in the internal states, which reduces overconfident generations and potentially benefits the detection of overconfident hallucinations. Extensive experiments and ablation studies are performed on several popular LLMs and question-answering (QA) benchmarks, showing the effectiveness of our proposal.

Simulations of turbulent flows in 3D are one of the most expensive simulations in computational fluid dynamics (CFD). Many works have been written on surrogate models to replace numerical solvers for fluid flows with faster, learned, autoregressive models. However, the intricacies of turbulence in three dimensions necessitate training these models with very small time steps, while generating realistic flow states requires either long roll-outs with many steps and significant error accumulation or starting from a known, realistic flow state—something we aimed to avoid in the first place. Instead, we propose to approach turbulent flow simulation as a generative task directly learning the manifold of all possible turbulent flow states without relying on any initial flow state. For our experiments, we introduce a challenging 3D turbulence dataset of high-resolution flows and detailed vortex structures caused by various objects and derive two novel sample evaluation metrics for turbulent flows. On this dataset, we show that our generative model captures the distribution of turbulent flows caused by unseen objects and generates high-quality, realistic samples amenable for downstream applications without access to any initial state.

We characterize the statistical efficiency of knowledge transfer through $n$ samples from a teacher to a probabilistic student classifier with input space $\mathcal{S}$ over labels $\mathcal{A}$. We show that privileged information at three progressive levels accelerates the transfer. At the first level, only samples with hard labels are known, via which the maximum likelihood estimator attains the minimax rate $\sqrt{{|\mathcal{S}||\mathcal{A}|}/{n}}$. The second level has the teacher probabilities of sampled labels available in addition, which turns out to boost the convergence rate lower bound to ${{|\mathcal{S}||\mathcal{A}|}/{n}}$. However, under this second data acquisition protocol, minimizing a naive adaptation of the cross-entropy loss results in an asymptotically biased student. We overcome this limitation and achieve the fundamental limit by using a novel empirical variant of the squared error logit loss. The third level further equips the student with the soft labels (complete logits) on $\mathcal{A}$ given every sampled input, thereby provably enables the student to enjoy a rate ${|\mathcal{S}|}/{n}$ free of $|\mathcal{A}|$. We find any Kullback-Leibler divergence minimizer to be optimal in the last case. Numerical simulations distinguish the four learners and corroborate our theory.

Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled features, and codebases to manage those datasets, has hindered the development of foundation models. In this work, we present seven novel datasets categorized by size into three distinct categories: ToyMix, LargeMix and UltraLarge. These datasets push the boundaries in both the scale and the diversity of supervised labels for molecular learning. They cover nearly 100 million molecules and over 3000 sparsely defined tasks, totaling more than 13 billion individual labels of both quantum and biological nature. In comparison, our datasets contain 300 times more data points than the widely used OGB-LSC PCQM4Mv2 dataset, and 13 times more than the quantum-only QM1B dataset. In addition, to support the development of foundational models based on our proposed datasets, we present the Graphium graph machine learning library which simplifies the process of building and training molecular machine learning models for multi-task and multi-level molecular datasets. Finally, we present a range of baseline results as a starting point of multi-task and multi-level training on these datasets. Empirically, we observe that performance on low-resource biological datasets show improvement by also training on large amounts of quantum data. This indicates that there may be potential in multi-task and multi-level training of a foundation model and fine-tuning it to resource-constrained downstream tasks. The Graphium library is publicly available on Github and the dataset links are available in Part 1 and Part 2.

Elliptic partial differential equations (PDEs) are a major class of time-independent PDEs that play a key role in many scientific and engineering domains such as fluid dynamics, plasma physics, and solid mechanics. Recently, neural operators have emerged as a promising technique to solve elliptic PDEs more efficiently by directly mapping the input to solutions. However, existing networks typically neglect complex geometries and inhomogeneous boundary values present in the real world. Here we introduce Boundary-Embedded Neural Operators (BENO), a novel neural operator architecture that embeds the complex geometries and inhomogeneous boundary values into the solving of elliptic PDEs. Inspired by classical Green's function, BENO consists of two Graph Neural Networks (GNNs) for interior source term and boundary values, respectively. Furthermore, a Transformer encoder maps the global boundary geometry into a latent vector which influences each message passing layer of the GNNs. We test our model and strong baselines extensively in elliptic PDEs with complex boundary conditions. We show that all existing baseline methods fail to learn the solution operator. In contrast, our model, endowed with boundary-embedded architecture, outperforms state-of-the-art neural operators and strong baselines by an average of 60.96%.

Lip-to-speech involves generating a natural-sounding speech synchronized with a soundless video of a person talking. Despite recent advances, current methods still cannot produce high-quality speech with high levels of intelligibility for challenging and realistic datasets such as LRS3. In this work, we present LipVoicer, a novel method that generates high-quality speech, even for in-the-wild and rich datasets, by incorporating the text modality. Given a silent video, we first predict the spoken text using a pre-trained lip-reading network. We then condition a diffusion model on the video and use the extracted text through a classifier-guidance mechanism where a pre-trained automatic speech recognition (ASR ) serves as the classifier. LipVoicer outperforms multiple lip-to-speech baselines on LRS2 and LRS3, which are in-the-wild datasets with hundreds of unique speakers in their test set and an unrestricted vocabulary. Moreover, our experiments show that the inclusion of the text modality plays a major role in the intelligibility of the produced speech, readily perceptible while listening, and is empirically reflected in the substantial reduction of the word error rate ( WER ) metric. We demonstrate the effectiveness of LipVoicer through human evaluation, which shows that it produces more natural and synchronized speech signals compared to competing methods. Finally, we created a demo showcasing LipVoicer’s superiority in producing natural, synchronized, and intelligible speech, providing additional evidence of its effectiveness. Project page and code: https://github.com/yochaiye/LipVoicer

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.