NeurIPS 2023 论文列表

Continuous-time score-based generative models consist of a pair of stochastic differential equations (SDEs)—a forward SDE that smoothly transitions data into a noise space and a reverse SDE that incrementally eliminates noise from a Gaussian prior distribution to generate data distribution samples—are intrinsically connected by the time-reversal theory on diffusion processes. In this paper, we investigate the use of stochastic evolution equations in Hilbert spaces, which expand the applicability of SDEs in two aspects: sample space and evolution operator, so they enable encompassing recent variations of diffusion models, such as generating functional data or replacing drift coefficients with image transformation. To this end, we derive a generalized time-reversal formula to build a bridge between probabilistic diffusion models and stochastic evolution equations and propose a score-based generative model called Hilbert Diffusion Model (HDM). Combining with Fourier neural operator, we verify the superiority of HDM for sampling functions from functional datasets with a power of kernel two-sample test of 4.2 on Quadratic, 0.2 on Melbourne, and 3.6 on Gridwatch, which outperforms existing diffusion models formulated in function spaces. Furthermore, the proposed method shows its strength in motion synthesis tasks by utilizing the Wiener process with values in Hilbert space. Finally, our empirical results on image datasets also validate a connection between HDM and diffusion models using heat dissipation, revealing the potential for exploring evolution operators and sample spaces.

Conversational generative AI has demonstrated remarkable promise for empowering biomedical practitioners, but current investigations focus on unimodal text. Multimodal conversational AI has seen rapid progress by leveraging billions of image-text pairs from the public web, but such general-domain vision-language models still lack sophistication in understanding and conversing about biomedical images. In this paper, we propose a cost-efficient approach for training a vision-language conversational assistant that can answer open-ended research questions of biomedical images. The key idea is to leverage a large-scale, broad-coverage biomedical figure-caption dataset extracted from PubMed Central, use GPT-4 to self-instruct open-ended instruction-following data from the captions, and then fine-tune a large general-domain vision-language model using a novel curriculum learning method. Specifically, the model first learns to align biomedical vocabulary using the figure-caption pairs as is, then learns to master open-ended conversational semantics using GPT-4 generated instruction-following data, broadly mimicking how a layperson gradually acquires biomedical knowledge. This enables us to train a Large Language and Vision Assistant for BioMedicine (LLaVA-Med) in less than 15 hours (with eight A100s). LLaVA-Med exhibits excellent multimodal conversational capability and can follow open-ended instruction to assist with inquiries about a biomedical image. On three standard biomedical visual question answering datasets, LLaVA-Med outperforms previous supervised state-of-the-art on certain metrics. To facilitate biomedical multimodal research, we will release our instruction-following data and the LLaVA-Med model.

We are living in a three-dimensional space while moving forward through a fourth dimension: time. To allow artificial intelligence to develop a comprehensive understanding of such a 4D environment, we introduce **4D Panoptic Scene Graph (PSG-4D)**, a new representation that bridges the raw visual data perceived in a dynamic 4D world and high-level visual understanding. Specifically, PSG-4D abstracts rich 4D sensory data into nodes, which represent entities with precise location and status information, and edges, which capture the temporal relations. To facilitate research in this new area, we build a richly annotated PSG-4D dataset consisting of 3K RGB-D videos with a total of 1M frames, each of which is labeled with 4D panoptic segmentation masks as well as fine-grained, dynamic scene graphs. To solve PSG-4D, we propose PSG4DFormer, a Transformer-based model that can predict panoptic segmentation masks, track masks along the time axis, and generate the corresponding scene graphs via a relation component. Extensive experiments on the new dataset show that our method can serve as a strong baseline for future research on PSG-4D. In the end, we provide a real-world application example to demonstrate how we can achieve dynamic scene understanding by integrating a large language model into our PSG-4D system.

As societal awareness of climate change grows, corporate climate policy engagements are attracting attention. We propose a dataset to estimate corporate climate policy engagement from various PDF-formatted documents. Our dataset comes from LobbyMap (a platform operated by global think tank InfluenceMap) that provides engagement categories and stances on the documents. To convert the LobbyMap data into the structured dataset, we developed a pipeline using text extraction and OCR. Our contributions are: (i) Building an NLP dataset including 10K documents on corporate climate policy engagement. (ii) Analyzing the properties and challenges of the dataset. (iii) Providing experiments for the dataset using pre-trained language models. The results show that while Longformer outperforms baselines and other pre-trained models, there is still room for significant improvement. We hope our work begins to bridge research on NLP and climate change.

Normalization techniques that capture image style by statistical representation have become a popular component in deep neural networks. Although image enhancement can be considered as a form of style transformation, there has been little exploration of how normalization affect the enhancement performance. To fully leverage the potential of normalization, we present a novel Transition-Constant Normalization (TCN) for various image enhancement tasks. Specifically, it consists of two streams of normalization operations arranged under an invertible constraint, along with a feature sub-sampling operation that satisfies the normalization constraint. TCN enjoys several merits, including being parameter-free, plug-and-play, and incurring no additional computational costs. We provide various formats to utilize TCN for image enhancement, including seamless integration with enhancement networks, incorporation into encoder-decoder architectures for downsampling, and implementation of efficient architectures. Through extensive experiments on multiple image enhancement tasks, like low-light enhancement, exposure correction, SDR2HDR translation, and image dehazing, our TCN consistently demonstrates performance improvements. Besides, it showcases extensive ability in other tasks including pan-sharpening and medical segmentation. The code is available at \textit{\textcolor{blue}{https://github.com/huangkevinj/TCNorm}}.

Brain-machine interfaces (BMIs) can restore motor function to people with paralysis but are currently limited by the accuracy of real-time decoding algorithms. Recurrent neural networks (RNNs) using modern training techniques have shown promise in accurately predicting movements from neural signals but have yet to be rigorously evaluated against other decoding algorithms in a closed-loop setting. Here we compared RNNs to other neural network architectures in real-time, continuous decoding of finger movements using intracortical signals from nonhuman primates. Across one and two finger online tasks, LSTMs (a type of RNN) outperformed convolutional and transformer-based neural networks, averaging 18% higher throughput than the convolution network. On simplified tasks with a reduced movement set, RNN decoders were allowed to memorize movement patterns and matched able-bodied control. Performance gradually dropped as the number of distinct movements increased but did not go below fully continuous decoder performance. Finally, in a two-finger task where one degree-of-freedom had poor input signals, we recovered functional control using RNNs trained to act both like a movement classifier and continuous decoder. Our results suggest that RNNs can enable functional real-time BMI control by learning and generating accurate movement patterns.

Transformer large language models (LLMs) have sparked admiration for their exceptional performance on tasks that demand intricate multi-step reasoning. Yet, these models simultaneously show failures on surprisingly trivial problems. This begs the question: Are these errors incidental, or do they signal more substantial limitations? In an attempt to demystify transformer LLMs, we investigate the limits of these models across three representative compositional tasks---multi-digit multiplication, logic grid puzzles, and a classic dynamic programming problem. These tasks require breaking problems down into sub-steps and synthesizing these steps into a precise answer. We formulate compositional tasks as computation graphs to systematically quantify the level of complexity, and break down reasoning steps into intermediate sub-procedures. Our empirical findings suggest that transformer LLMs solve compositional tasks by reducing multi-step compositional reasoning into linearized subgraph matching, without necessarily developing systematic problem-solving skills. To round off our empirical study, we provide theoretical arguments on abstract multi-step reasoning problems that highlight how autoregressive generations' performance can rapidly decay with increased task complexity.

In-context learning––the ability to configure a model's behavior with different prompts––has revolutionized the field of natural language processing, alleviating the need for task-specific models and paving the way for generalist models capable of assisting with any query. Computer vision, in contrast, has largely stayed in the former regime: specialized decoders and finetuning protocols are generally required to perform dense tasks such as semantic segmentation and depth estimation. In this work we explore a simple mechanism for in-context learning of such scene understanding tasks: nearest neighbor retrieval from a prompt of annotated features. We propose a new pretraining protocol––leveraging attention within and across images––which yields representations particularly useful in this regime. The resulting Hummingbird model, suitably prompted, performs various scene understanding tasks without modification while approaching the performance of specialists that have been finetuned for each task. Moreover, Hummingbird can be configured to perform new tasks much more efficiently than finetuned models, raising the possibility of scene understanding in the interactive assistant regime.

This paper focuses on the data-insufficiency problem in multi-task learning within an episodic training setup. Specifically, we explore the potential of heterogeneous information across tasks and meta-knowledge among episodes to effectively tackle each task with limited data. Existing meta-learning methods often fail to take advantage of crucial heterogeneous information in a single episode, while multi-task learning models neglect reusing experience from earlier episodes. To address the problem of insufficient data, we develop Heterogeneous Neural Processes (HNPs) for the episodic multi-task setup. Within the framework of hierarchical Bayes, HNPs effectively capitalize on prior experiences as meta-knowledge and capture task-relatedness among heterogeneous tasks, mitigating data-insufficiency. Meanwhile, transformer-structured inference modules are designed to enable efficient inferences toward meta-knowledge and task-relatedness. In this way, HNPs can learn more powerful functional priors for adapting to novel heterogeneous tasks in each meta-test episode. Experimental results show the superior performance of the proposed HNPs over typical baselines, and ablation studies verify the effectiveness of the designed inference modules.

Since its inception in 1982, Oja's algorithm has become an established method for streaming principle component analysis (PCA). We study the problem of streaming PCA, where the data-points are sampled from an irreducible, aperiodic, and reversible Markov chain starting in stationarity. Our goal is to estimate the top eigenvector of the unknown covariance matrix of the stationary distribution. This setting has implications in scenarios where data can solely be sampled from a Markov Chain Monte Carlo (MCMC) type algorithm, and the objective is to perform inference on parameters of the stationary distribution. Most convergence guarantees for Oja's algorithm in the literature assume that the data-points are sampled IID. For data streams with Markovian dependence, one typically downsamples the data to get a "nearly" independent data stream. In this paper, we obtain the first near-optimal rate for Oja's algorithm on the entire data, where we remove the logarithmic dependence on the sample size, $n$, resulting from throwing data away in downsampling strategies.

Flexible models for probability distributions are an essential ingredient in many machine learning tasks. We develop and investigate a new class of probability distributions, which we call a Squared Neural Family (SNEFY), formed by squaring the 2-norm of a neural network and normalising it with respect to a base measure. Following the reasoning similar to the well established connections between infinitely wide neural networks and Gaussian processes, we show that SNEFYs admit closed form normalising constants in many cases of interest, thereby resulting in flexible yet fully tractable density models. SNEFYs strictly generalise classical exponential families, are closed under conditioning, and have tractable marginal distributions. Their utility is illustrated on a variety of density estimation, conditional density estimation, and density estimation with missing data tasks.

Data valuation, a growing field that aims at quantifying the usefulness of individual data sources for training machine learning (ML) models, faces notable yet often overlooked privacy challenges. This paper studies these challenges with a focus on KNN-Shapley, one of the most practical data valuation methods nowadays. We first emphasize the inherent privacy risks of KNN-Shapley, and demonstrate the significant technical challenges in adapting KNN-Shapley to accommodate differential privacy (DP). To overcome these challenges, we introduce TKNN-Shapley, a refined variant of KNN-Shapley that is privacy-friendly, allowing for straightforward modifications to incorporate DP guarantee (DP-TKNN-Shapley). We show that DP-TKNN-Shapley has several advantages and offers a superior privacy-utility tradeoff compared to naively privatized KNN-Shapley. Moreover, even non-private TKNN-Shapley matches KNN-Shapley's performance in discerning data quality. Overall, our findings suggest that TKNN-Shapley is a promising alternative to KNN-Shapley, particularly for real-world applications involving sensitive data.

The core components of many modern neural network architectures, such as transformers, convolutional, or graph neural networks, can be expressed as linear layers with *weight-sharing*. Kronecker-Factored Approximate Curvature (K-FAC), a second-order optimisation method, has shown promise to speed up neural network training and thereby reduce computational costs. However, there is currently no framework to apply it to generic architectures, specifically ones with linear weight-sharing layers. In this work, we identify two different settings of linear weight-sharing layers which motivate two flavours of K-FAC -- *expand* and *reduce*. We show that they are exact for deep linear networks with weight-sharing in their respective setting. Notably, K-FAC-reduce is generally faster than K-FAC-expand, which we leverage to speed up automatic hyperparameter selection via optimising the marginal likelihood for a Wide ResNet. Finally, we observe little difference between these two K-FAC variations when using them to train both a graph neural network and a vision transformer. However, both variations are able to reach a fixed validation metric target in $50$-$75$\% of the number of steps of a first-order reference run, which translates into a comparable improvement in wall-clock time. This highlights the potential of applying K-FAC to modern neural network architectures.

Deceptive agents are a challenge for the safety, trustworthiness, and cooperation of AI systems. We focus on the problem that agents might deceive in order to achieve their goals (for instance, in our experiments with language models, the goal of being evaluated as truthful). There are a number of existing definitions of deception in the literature on game theory and symbolic AI, but there is no overarching theory of deception for learning agents in games. We introduce a formal definition of deception in structural causal games, grounded in the philosophy literature, and applicable to real-world machine learning systems. Several examples and results illustrate that our formal definition aligns with the philosophical and commonsense meaning of deception. Our main technical result is to provide graphical criteria for deception. We show, experimentally, that these results can be used to mitigate deception in reinforcement learning agents and language models.

Reinforcement Learning (RL) environments can produce training data with spurious correlations between features due to the amount of training data or its limited feature coverage. This can lead to RL agents encoding these misleading correlations in their latent representation, preventing the agent from generalising if the correlation changes within the environment or when deployed in the real world. Disentangled representations can improve robustness, but existing disentanglement techniques that minimise mutual information between features require independent features, thus they cannot disentangle correlated features. We propose an auxiliary task for RL algorithms that learns a disentangled representation of high-dimensional observations with correlated features by minimising the conditional mutual information between features in the representation. We demonstrate experimentally, using continuous control tasks, that our approach improves generalisation under correlation shifts, as well as improving the training performance of RL algorithms in the presence of correlated features.

Language models learn a great quantity of factual information during pretraining, and recent work localizes this information to specific model weights like mid-layer MLP weights. In this paper, we find that we can change how a fact is stored in a model by editing weights that are in a different location than where existing methods suggest that the fact is stored. This is surprising because we would expect that localizing facts to specific model parameters would tell us where to manipulate knowledge in models, and this assumption has motivated past work on model editing methods. Specifically, we show that localization conclusions from representation denoising (also known as Causal Tracing) do not provide any insight into which model MLP layer would be best to edit in order to override an existing stored fact with a new one. This finding raises questions about how past work relies on Causal Tracing to select which model layers to edit. Next, we consider several variants of the editing problem, including erasing and amplifying facts. For one of our editing problems, editing performance does relate to localization results from representation denoising, but we find that which layer we edit is a far better predictor of performance. Our results suggest, counterintuitively, that better mechanistic understanding of how pretrained language models work may not always translate to insights about how to best change their behavior.

We propose a general architecture that combines the coefficient learning scheme with a residual operator layer for learning mappings between continuous functions in the 3D Euclidean space. Our proposed model is guaranteed to achieve SE(3)-equivariance by design. From the graph spectrum view, our method can be interpreted as convolution on graphons (dense graphs with infinitely many nodes), which we term InfGCN. By leveraging both the continuous graphon structure and the discrete graph structure of the input data, our model can effectively capture the geometric information while preserving equivariance. Through extensive experiments on large-scale electron density datasets, we observed that our model significantly outperformed the current state-of-the-art architectures. Multiple ablation studies were also carried out to demonstrate the effectiveness of the proposed architecture.

*Molecular dynamics* (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with timesteps on the order of femtoseconds ($1\textrm{fs}=10^{-15}\textrm{s}$). MD is often used to compute equilibrium properties, which requires sampling from an equilibrium distribution such as the Boltzmann distribution. However, many important processes, such as binding and folding, occur over timescales of milliseconds or beyond, and cannot be efficiently sampled with conventional MD. Furthermore, new MD simulations need to be performed for each molecular system studied. We present *Timewarp*, an enhanced sampling method which uses a normalising flow as a proposal distribution in a Markov chain Monte Carlo method targeting the Boltzmann distribution. The flow is trained offline on MD trajectories and learns to make large steps in time, simulating the molecular dynamics of $10^{5} - 10^{6} \textrm{fs}$. Crucially, Timewarp is *transferable* between molecular systems: once trained, we show that it generalises to unseen small peptides (2-4 amino acids) at all-atom resolution, exploring their metastable states and providing wall-clock acceleration of sampling compared to standard MD. Our method constitutes an important step towards general, transferable algorithms for accelerating MD.

Object-centric learning aims to represent visual data with a set of object entities (a.k.a. slots), providing structured representations that enable systematic generalization. Leveraging advanced architectures like Transformers, recent approaches have made significant progress in unsupervised object discovery. In addition, slot-based representations hold great potential for generative modeling, such as controllable image generation and object manipulation in image editing. However, current slot-based methods often produce blurry images and distorted objects, exhibiting poor generative modeling capabilities. In this paper, we focus on improving slot-to-image decoding, a crucial aspect for high-quality visual generation. We introduce SlotDiffusion -- an object-centric Latent Diffusion Model (LDM) designed for both image and video data. Thanks to the powerful modeling capacity of LDMs, SlotDiffusion surpasses previous slot models in unsupervised object segmentation and visual generation across six datasets. Furthermore, our learned object features can be utilized by existing object-centric dynamics models, improving video prediction quality and downstream temporal reasoning tasks. Finally, we demonstrate the scalability of SlotDiffusion to unconstrained real-world datasets such as PASCAL VOC and COCO, when integrated with self-supervised pre-trained image encoders.