NeurIPS 2024 论文列表

Predictive coding (PC) is an energy-based learning algorithm that performs iterative inference over network activities before updating weights. Recent work suggests that PC can converge in fewer learning steps than backpropagation thanks to its inference procedure. However, these advantages are not always observed, and the impact of PC inference on learning is not theoretically well understood. To address this gap, we study the geometry of the PC weight landscape at the inference equilibrium of the network activities. For deep linear networks, we first show that the equilibrated PC energy is equal to a rescaled mean squared error loss with a weight-dependent rescaling. We then prove that many highly degenerate (non-strict) saddles of the loss including the origin become much easier to escape (strict) in the equilibrated energy. Experiments on both linear and non-linear networks strongly validate our theory and further suggest that all the saddles of the equilibrated energy are strict. Overall, this work shows that PC inference makes the loss landscape of feedforward networks more benign and robust to vanishing gradients, while also highlighting the fundamental challenge of scaling PC to very deep models.

Unexpected stimuli induce "error" or "surprise" signals in the brain. The theory of predictive coding promises to explain these observations in terms of Bayesian inference by suggesting that the cortex implements variational inference in a probabilistic graphical model. However, when applied to machine learning tasks, this family of algorithms has yet to perform on par with other variational approaches in high-dimensional, structured inference problems. To address this, we introduce a novel predictive coding algorithm for structured generative models, that we call divide-and-conquer predictive coding (DCPC); it differs from other formulations of predictive coding, as it respects the correlation structure of the generative model and provably performs maximum-likelihood updates of model parameters, all without sacrificing biological plausibility. Empirically, DCPC achieves better numerical performance than competing algorithms and provides accurate inference in a number of problems not previously addressed with predictive coding. We provide an open implementation of DCPC in Pyro on Github.

Success in collaborative and competitive environments, where agents must work with or against each other, requires individuals to encode the position and trajectory of themselves and others. Decades of neurophysiological experiments have shed light on how brain regions [e.g., medial entorhinal cortex (MEC), hippocampus] encode the self's position and trajectory. However, it has only recently been discovered that MEC and hippocampus are modulated by the positions and trajectories of others. To understand how encoding spatial information of multiple agents shapes neural representations, we train a recurrent neural network (RNN) model that captures properties of MEC to path integrate trajectories of two agents simultaneously navigating the same environment. We find significant differences between these RNNs and those trained to path integrate only a single agent. At the individual unit level, RNNs trained to path integrate more than one agent develop weaker grid responses, stronger border responses, and tuning for the relative position of the two agents. At the population level, they develop more distributed and robust representations, with changes in network dynamics and manifold topology. Our results provide testable predictions and open new directions with which to study the neural computations supporting spatial navigation.

This paper introduces the notion of upper-linearizable/quadratizable functions, a class that extends concavity and DR-submodularity in various settings, including monotone and non-monotone cases over different types of convex sets. A general meta-algorithm is devised to convert algorithms for linear/quadratic maximization into ones that optimize upper-linearizable/quadratizable functions, offering a unified approach to tackling concave and DR-submodular optimization problems. The paper extends these results to multiple feedback settings, facilitating conversions between semi-bandit/first-order feedback and bandit/zeroth-order feedback, as well as between first/zeroth-order feedback and semi-bandit/bandit feedback. Leveraging this framework, new algorithms are derived using existing results as base algorithms for convex optimization, improving upon state-of-the-art results in various cases. Dynamic and adaptive regret guarantees are obtained for DR-submodular maximization, marking the first algorithms to achieve such guarantees in these settings. Notably, the paper achieves these advancements with fewer assumptions compared to existing state-of-the-art results, underscoring its broad applicability and theoretical contributions to non-convex optimization.

Deep learning models can exhibit what appears to be a sudden ability to solve a new problem as training time, training data, or model size increases, a phenomenon known as emergence. In this paper, we present a framework where each new ability (a skill) is represented as a basis function. We solve a simple multi-linear model in this skill-basis, finding analytic expressions for the emergence of new skills, as well as for scaling laws of the loss with training time, data size, model size, and optimal compute. We compare our detailed calculations to direct simulations of a two-layer neural network trained on multitask sparse parity, where the tasks in the dataset are distributed according to a power-law. Our simple model captures, using a single fit parameter, the sigmoidal emergence of multiple new skills as training time, data size or model size increases in the neural network.

Macroscopic observables of a system are of keen interest in real applications such as the design of novel materials. Current methods rely on microscopic trajectory simulations, where the forces on all microscopic coordinates need to be computed or measured. However, this can be computationally prohibitive for realistic systems. In this paper, we propose a method to learn macroscopic dynamics requiring only force computations on a subset of the microscopic coordinates. Our method relies on a sparsity assumption: the force on each microscopic coordinate relies only on a small number of other coordinates. The main idea of our approach is to map the training procedure on the macroscopic coordinates back to the microscopic coordinates, on which partial force computations can be used as stochastic estimation to update model parameters. We provide a theoretical justification of this under suitable conditions. We demonstrate the accuracy, force computation efficiency, and robustness of our method on learning macroscopic closure models from a variety of microscopic systems, including those modeled by partial differential equations or molecular dynamics simulations.

Deep neural networks (DNNs) are widely used models for investigating biological visual representations. However, existing DNNs are mostly designed to analyze neural responses to static images, relying on feedforward structures and lacking physiological neuronal mechanisms. There is limited insight into how the visual cortex represents natural movie stimuli that contain context-rich information. To address these problems, this work proposes the long-range feedback spiking network (LoRaFB-SNet), which mimics top-down connections between cortical regions and incorporates spike information processing mechanisms inherent to biological neurons. Taking into account the temporal dependence of representations under movie stimuli, we present Time-Series Representational Similarity Analysis (TSRSA) to measure the similarity between model representations and visual cortical representations of mice. LoRaFB-SNet exhibits the highest level of representational similarity, outperforming other well-known and leading alternatives across various experimental paradigms, especially when representing long movie stimuli. We further conduct experiments to quantify how temporal structures (dynamic information) and static textures (static information) of the movie stimuli influence representational similarity, suggesting that our model benefits from long-range feedback to encode context-dependent representations just like the brain. Altogether, LoRaFB-SNet is highly competent in capturing both dynamic and static representations of the mouse visual cortex and contributes to the understanding of movie processing mechanisms of the visual system. Our codes are available at https://github.com/Grasshlw/SNN-Neural-Similarity-Movie.

Biological motion perception (BMP) refers to humans' ability to perceive and recognize the actions of living beings solely from their motion patterns, sometimes as minimal as those depicted on point-light displays. While humans excel at these tasks \textit{without any prior training}, current AI models struggle with poor generalization performance. To close this research gap, we propose the Motion Perceiver (MP). MP solely relies on patch-level optical flows from video clips as inputs. During training, it learns prototypical flow snapshots through a competitive binding mechanism and integrates invariant motion representations to predict action labels for the given video. During inference, we evaluate the generalization ability of all AI models and humans on 62,656 video stimuli spanning 24 BMP conditions using point-light displays in neuroscience. Remarkably, MP outperforms all existing AI models with a maximum improvement of 29\% in top-1 action recognition accuracy on these conditions. Moreover, we benchmark all AI models in point-light displays of two standard video datasets in computer vision. MP also demonstrates superior performance in these cases. More interestingly, via psychophysics experiments, we found that MP recognizes biological movements in a way that aligns with human behaviors. Our data and code are available at https://github.com/ZhangLab-DeepNeuroCogLab/MotionPerceiver.

This paper studies the problem of \emph{entropy identity testing}: given sample access to a distribution $p$ and a fully described distribution $q$ (both are discrete distributions over the support of size $k$), and the promise that either $p = q$ or $ | H(p) - H(q) | \geqslant \varepsilon$, where $H(\cdot)$ denotes the Shannon entropy, a tester needs to distinguish between the two cases with high probability. We establish a near-optimal sample complexity bound of $\tilde{\Theta}(\sqrt{k}/\varepsilon + {1}/{\varepsilon^2}$) for this problem, and show how to apply it to the problem of identity testing for in-degree-$d$ $n$-dimensional Bayesian networks, obtaining an upper bound of $\tilde{O}( {2^{d / 2} n^{3/2}}/{\varepsilon^2} + {n^2}/{\varepsilon^4} )$. This improves on the sample complexity bound of $\tilde{O}(2^{d/2}n^2/\varepsilon^4)$ from Canonne, Diakonikolas, Kane, and Stewart (2020), which required an additional assumption on the structure of the (unknown) Bayesian network.

In density functional theory, charge density is the core attribute of atomic systems from which all chemical properties can be derived. Machine learning methods are promising in significantly accelerating charge density prediction, yet existing approaches either lack accuracy or scalability. We propose a recipe that can achieve both. In particular, we identify three key ingredients: (1) representing the charge density with atomic and virtual orbitals (spherical fields centered at atom/virtual coordinates); (2) using expressive and learnable orbital basis sets (basis function for the spherical fields); and (3) using high-capacity equivariant neural network architecture. Our method achieves state-of-the-art accuracy while being more than an order of magnitude faster than existing methods. Furthermore, our method enables flexible efficiency-accuracy trade-offs by adjusting the model/basis sizes.

The evolution of Artificial Intelligence (AI) has been significantly accelerated by advancements in Large Language Models (LLMs) and Large Multimodal Models (LMMs), gradually showcasing potential cognitive reasoning abilities in problem-solving and scientific discovery (i.e., AI4Science) once exclusive to human intellect. To comprehensively evaluate current models' performance in cognitive reasoning abilities, we introduce OlympicArena, which includes 11,163 bilingual problems across both text-only and interleaved text-image modalities. These challenges encompass a wide range of disciplines spanning seven fields and 62 international Olympic competitions, rigorously examined for data leakage. We argue that the challenges in Olympic competition problems are ideal for evaluating AI's cognitive reasoning due to their complexity and interdisciplinary nature, which are essential for tackling complex scientific challenges and facilitating discoveries. Beyond evaluating performance across various disciplines using answer-only criteria, we conduct detailed experiments and analyses from multiple perspectives. We delve into the models' cognitive reasoning abilities, their performance across different modalities, and their outcomes in process-level evaluations, which are vital for tasks requiring complex reasoning with lengthy solutions. Our extensive evaluations reveal that even advanced models like GPT-4o only achieve a 39.97\% overall accuracy (28.67\% for mathematics and 29.71\% for physics), illustrating current AI limitations in complex reasoning and multimodal integration. Through the OlympicArena, we aim to advance AI towards superintelligence, equipping it to address more complex challenges in science and beyond. We also provide a comprehensive set of resources to support AI research, including a benchmark dataset, an open-source annotation platform, a detailed evaluation tool, and a leaderboard with automatic submission features.

In neuroscience, recurrent neural networks (RNNs) are modeled as continuous-time dynamical systems to more accurately reflect the dynamics inherent in biological circuits. However, convolutional neural networks (CNNs) remain the preferred architecture in vision neuroscience due to their ability to efficiently process visual information, which comes at the cost of the biological realism provided by RNNs. To address this, we introduce a hybrid architecture that integrates the continuous-time recurrent dynamics of RNNs with the spatial processing capabilities of CNNs. Our models preserve the dynamical characteristics typical of RNNs while having comparable performance with their conventional CNN counterparts on benchmarks like ImageNet. Compared to conventional CNNs, our models demonstrate increased robustness to noise due to noise-suppressing mechanisms inherent in recurrent dynamical systems. Analyzing our architecture as a dynamical system is computationally expensive, so we develop a toolkit consisting of iterative methods specifically tailored for convolutional structures. We also train multi-area RNNs using our architecture as the front-end to perform complex cognitive tasks previously impossible to learn or achievable only with oversimplified stimulus representations. In monkey neural recordings, our models capture time-dependent variations in neural activity in higher-order visual areas. Together, these contributions represent a comprehensive foundation to unify the advances of CNNs and dynamical RNNs in vision neuroscience.

Datasets play a pivotal role in training visual models, facilitating the development of abstract understandings of visual features through diverse image samples and multidimensional attributes. However, in the realm of aesthetic evaluation of artistic images, datasets remain relatively scarce. Existing painting datasets are often characterized by limited scoring dimensions and insufficient annotations, thereby constraining the advancement and application of automatic aesthetic evaluation methods in the domain of painting. To bridge this gap, we introduce the Aesthetics Paintings and Drawings Dataset (APDD), the first comprehensive collection of paintings encompassing 24 distinct artistic categories and 10 aesthetic attributes. Building upon the initial release of APDDv1, our ongoing research has identified opportunities for enhancement in data scale and annotation precision. Consequently, APDDv2 boasts an expanded image corpus and improved annotation quality, featuring detailed language comments to better cater to the needs of both researchers and practitioners seeking high-quality painting datasets. Furthermore, we present an updated version of the Art Assessment Network for Specific Painting Styles, denoted as ArtCLIP. Experimental validation demonstrates the superior performance of this revised model in the realm of aesthetic evaluation, surpassing its predecessor in accuracy and efficacy. The dataset and model are available at https://github.com/BestiVictory/APDDv2.git.

Modern datasets in neuroscience enable unprecedented inquiries into the relationship between complex behaviors and the activity of many simultaneously recorded neurons. While latent variable models can successfully extract low-dimensional embeddings from such recordings, using them to generate realistic spiking data, especially in a behavior-dependent manner, still poses a challenge. Here, we present Latent Diffusion for Neural Spiking data (LDNS), a diffusion-based generative model with a low-dimensional latent space: LDNS employs an autoencoder with structured state-space (S4) layers to project discrete high-dimensional spiking data into continuous time-aligned latents. On these inferred latents, we train expressive (conditional) diffusion models, enabling us to sample neural activity with realistic single-neuron and population spiking statistics. We validate LDNS on synthetic data, accurately recovering latent structure, firing rates, and spiking statistics. Next, we demonstrate its flexibility by generating variable-length data that mimics human cortical activity during attempted speech. We show how to equip LDNS with an expressive observation model that accounts for single-neuron dynamics not mediated by the latent state, further increasing the realism of generated samples. Finally, conditional LDNS trained on motor cortical activity during diverse reaching behaviors can generate realistic spiking data given reach direction or unseen reach trajectories. In summary, LDNS simultaneously enables inference of low-dimensional latents and realistic conditional generation of neural spiking datasets, opening up further possibilities for simulating experimentally testable hypotheses.

Solving a polynomial system, or computing an associated Gröbner basis, has been a fundamental task in computational algebra. However, it is also known for its notorious doubly exponential time complexity in the number of variables in the worst case. This paper is the first to address the learning of Gröbner basis computation with Transformers. The training requires many pairs of a polynomial system and the associated Gröbner basis, raising two novel algebraic problems: random generation of Gröbner bases and transforming them into non-Gröbner ones, termed as backward Gröbner problem. We resolve these problems with 0-dimensional radical ideals, the ideals appearing in various applications. Further, we propose a hybrid input embedding to handle coefficient tokens with continuity bias and avoid the growth of the vocabulary set. The experiments show that our dataset generation method is a few orders of magnitude faster than a naive approach, overcoming a crucial challenge in learning to compute Gröbner bases, and Gröbner computation is learnable in a particular class.

Current state-of-the-art synchrony-based models encode object bindings with complex-valued activations and compute with real-valued weights in feedforward architectures. We argue for the computational advantages of a recurrent architecture with complex-valued weights. We propose a fully convolutional autoencoder, SynCx, that performs iterative constraint satisfaction: at each iteration, a hidden layer bottleneck encodes statistically regular configurations of features in particular phase relationships; over iterations, local constraints propagate and the model converges to a globally consistent configuration of phase assignments. Binding is achieved simply by the matrix-vector product operation between complex-valued weights and activations, without the need for additional mechanisms that have been incorporated into current synchrony-based models. SynCx outperforms or is strongly competitive with current models for unsupervised object discovery. SynCx also avoids certain systematic grouping errors of current models, such as the inability to separate similarly colored objects without additional supervision.

Closed-loop neuroscience experimentation, where recorded neural activity is used to modify the experiment on-the-fly, is critical for deducing causal connections and optimizing experimental time. Thus while new optical methods permit on-line recording (via Multi-photon calcium imaging) and stimulation (via holographic stimulation) of large neural populations, a critical barrier in creating closed-loop experiments that can target and modulate single neurons is the real-time inference of neural activity from streaming recordings. In particular, while multi-photon calcium imaging (CI) is crucial in monitoring neural populations, extracting a single neuron's activity from the fluorescence videos often requires batch processing of the video data. Without batch processing, dimmer neurons and events are harder to identify and unrecognized neurons can create false positives when computing the activity of known neurons. We solve these issues by adapting a recently proposed robust time-trace estimator---Sparse Emulation of Unused Dictionary Objects (SEUDO) algorithm---as a basis for a new on-line processing algorithm that simultaneously identifies neurons in the fluorescence video and infers their time traces in a way that is robust to as-yet unidentified neurons. To achieve real-time SEUDO (realSEUDO), we introduce a combination of new algorithmic improvements, a fast C-based implementation, and a new cell finding loop to enable realSEUDO to identify new cells on-the-fly with no "warm-up" period. We demonstrate comparable performance to offline algorithms (e.g., CNMF), and improved performance over the current on-line approach (OnACID) at speeds of 120 Hz on average. This speed is faster than the typical 30 Hz framerate, leaving critical computation time for the computation of feedback in a closed-loop setting.

Goal-directed planning presents a challenge for classical RL algorithms due to the vastness of the combinatorial state and goal spaces, while humans and animals adapt to complex environments, especially with diverse, non-stationary objectives, often employing intermediate goals for long-horizon tasks. Here, we propose a goal reduction mechanism for effectively deriving subgoals from arbitrary and distant original goals, using a novel loop-removal technique. The product of the method, called goal-reducer, distills high-quality subgoals from a replay buffer, all without the need for prior global environmental knowledge. Simulations show that the goal-reducer can be integrated into RL frameworks like Deep Q-learning and Soft Actor-Critic. It accelerates performance in both discrete and continuous action space tasks, such as grid world navigation and robotic arm manipulation, relative to the corresponding standard RL models. Moreover, the goal-reducer, when combined with a local policy, without iterative training, outperforms its integrated deep RL counterparts in solving a navigation task. This goal reduction mechanism also models human problem-solving. Comparing the model's performance and activation with human behavior and fMRI data in a treasure hunting task, we found matching representational patterns between an goal-reducer agent's components and corresponding human brain areas, particularly the vmPFC and basal ganglia. The results suggest that humans may use a similar computational framework for goal-directed behaviors.

Pedestrian trajectory prediction is crucial for several applications such as robotics and self-driving vehicles. Significant progress has been made in the past decade thanks to the availability of pedestrian trajectory datasets, which enable trajectory prediction methods to learn from pedestrians' past movements and predict future trajectories. However, these datasets and methods typically assume that the observed trajectory sequence is complete, ignoring real-world issues such as sensor failure, occlusion, and limited fields of view that can result in missing values in observed trajectories. To address this challenge, we present TrajImpute, a pedestrian trajectory prediction dataset that simulates missing coordinates in the observed trajectory, enhancing real-world applicability. TrajImpute maintains a uniform distribution of missing data within the observed trajectories. In this work, we comprehensively examine several imputation methods to reconstruct the missing coordinates and benchmark them for imputing pedestrian trajectories. Furthermore, we provide a thorough analysis of recent trajectory prediction methods and evaluate the performance of these models on the imputed trajectories. Our experimental evaluation of the imputation and trajectory prediction methods offers several valuable insights. Our dataset provides a foundational resource for future research on imputation-aware pedestrian trajectory prediction, potentially accelerating the deployment of these methods in real-world applications. Publicly accessible links to the datasets and code files are available at https://github.com/Pranav-chib/TrajImpute.