NeurIPS 2024 论文列表

In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning models are trained in the multi-task learning paradigm. Nevertheless, data of different molecular properties are often not aligned: some quantities, e.g. equilibrium structure, demand more cost to compute than others, e.g. energy, so their data are often generated by cheaper computational methods at the cost of lower accuracy, which cannot be directly overcome through multi-task learning. Moreover, it is not straightforward to leverage abundant data of other tasks to benefit a particular task. To handle such data heterogeneity challenges, we exploit the specialty of molecular tasks that there are physical laws connecting them, and design consistency training approaches that allow different tasks to exchange information directly so as to improve one another. Particularly, we demonstrate that the more accurate energy data can improve the accuracy of structure prediction. We also find that consistency training can directly leverage force and off-equilibrium structure data to improve structure prediction, demonstrating a broad capability for integrating heterogeneous data.

Improving out-of-distribution (OOD) generalization during in-distribution (ID) adaptation is a primary goal of robust fine-tuning of zero-shot models beyond naive fine-tuning. However, despite decent OOD generalization performance from recent robust fine-tuning methods, confidence calibration for reliable model output has not been fully addressed. This work proposes a robust fine-tuning method that improves both OOD accuracy and confidence calibration simultaneously in vision language models. Firstly, we show that both OOD classification and OOD calibration errors have a shared upper bound consisting of two terms of ID data: 1) ID calibration error and 2) the smallest singular value of the ID input covariance matrix. Based on this insight, we design a novel framework that conducts fine-tuning with a constrained multimodal contrastive loss enforcing a larger smallest singular value, which is further guided by the self-distillation of a moving-averaged model to achieve calibrated prediction as well. Starting from empirical evidence supporting our theoretical statements, we provide extensive experimental results on ImageNet distribution shift benchmarks that demonstrate the effectiveness of our theorem and its practical implementation.

Graph homophily refers to the phenomenon that connected nodes tend to share similar characteristics. Understanding this concept and its related metrics is crucial for designing effective Graph Neural Networks (GNNs). The most widely used homophily metrics, such as edge or node homophily, quantify such "similarity" as label consistency across the graph topology. These metrics are believed to be able to reflect the performance of GNNs, especially on node-level tasks. However, many recent studies have empirically demonstrated that the performance of GNNs does not always align with homophily metrics, and how homophily influences GNNs still remains unclear and controversial. Then, a crucial question arises: What is missing in our current understanding of homophily? To figure out the missing part, in this paper, we disentangle the graph homophily into three aspects: label, structural, and feature homophily, which are derived from the three basic elements of graph data. We argue that the synergy of the three homophily can provide a more comprehensive understanding of GNN performance. Our new proposed structural and feature homophily consider the neighborhood consistency and feature dependencies among nodes, addressing the previously overlooked structural and feature aspects in graph homophily. To investigate their synergy, we propose a Contextual Stochastic Block Model with three types of Homophily (CSBM-3H), where the topology and feature generation are controlled by the three metrics. Based on the theoretical analysis of CSBM-3H, we derive a new composite metric, named Tri-Hom, that considers all three aspects and overcomes the limitations of conventional homophily metrics. The theoretical conclusions and the effectiveness of Tri-Hom have been verified through synthetic experiments on CSBM-3H. In addition, we conduct experiments on $31$ real-world benchmark datasets and calculate the correlations between homophily metrics and model performance. Tri-Hom has significantly higher correlation values than $17$ existing metrics that only focus on a single homophily aspect, demonstrating its superiority and the importance of homophily synergy. Our code is available at https://github.com/zylMozart/Disentangle_GraphHom.

We present a method for controlling a simulated humanoid to grasp an object and move it to follow an object's trajectory. Due to the challenges in controlling a humanoid with dexterous hands, prior methods often use a disembodied hand and only consider vertical lifts or short trajectories. This limited scope hampers their applicability for object manipulation required for animation and simulation. To close this gap, we learn a controller that can pick up a large number (>1200) of objects and carry them to follow randomly generated trajectories. Our key insight is to leverage a humanoid motion representation that provides human-like motor skills and significantly speeds up training. Using only simplistic reward, state, and object representations, our method shows favorable scalability on diverse objects and trajectories. For training, we do not need a dataset of paired full-body motion and object trajectories. At test time, we only require the object mesh and desired trajectories for grasping and transporting. To demonstrate the capabilities of our method, we show state-of-the-art success rates in following object trajectories and generalizing to unseen objects. Code and models will be released.

Logical Credal Networks or LCNs were recently introduced as a powerful probabilistic logic framework for representing and reasoning with imprecise knowledge. Unlike many existing formalisms, LCNs have the ability to represent cycles and allow specifying marginal and conditional probability bounds on logic formulae which may be important in many realistic scenarios. Previous work on LCNs has focused exclusively on marginal inference, namely computing posterior lower and upper probability bounds on a query formula. In this paper, we explore abductive reasoning tasks such as solving MAP and Marginal MAP queries in LCNs given some evidence. We first formally define the MAP and Marginal MAP tasks for LCNs and subsequently show how to solve these tasks exactly using search-based approaches. We then propose several approximate schemes that allow us to scale MAP and Marginal MAP inference to larger problem instances. An extensive empirical evaluation demonstrates the effectiveness of our algorithms on both random LCN instances as well as LCNs derived from more realistic use-cases.

Music is an integral part of human culture, embodying human intelligence and creativity, of which songs compose an essential part. While various aspects of song generation have been explored by previous works, such as singing voice, vocal composition and instrumental arrangement, etc., generating songs with both vocals and accompaniment given lyrics remains a significant challenge, hindering the application of music generation models in the real world. In this light, we propose SongCreator, a song-generation system designed to tackle this challenge. The model features two novel designs: a meticulously designed dual-sequence language model (DSLM) to capture the information of vocals and accompaniment for song generation, and a series of attention mask strategies for DSLM, which allows our model to understand, generate and edit songs, making it suitable for various songrelated generation tasks by utilizing specific attention masks. Extensive experiments demonstrate the effectiveness of SongCreator by achieving state-of-the-art or competitive performances on all eight tasks. Notably, it surpasses previous works by a large margin in lyrics-to-song and lyrics-to-vocals. Additionally, it is able to independently control the acoustic conditions of the vocals and accompaniment in the generated song through different audio prompts, exhibiting its potential applicability. Our samples are available at https://thuhcsi.github.io/SongCreator/.

Deep neural networks, including Convolutional Neural Networks (CNNs) and Visual Transformers (ViT), have achieved stunning success in the medical image domain. We study thorax disease classification in this paper. Effective extraction of features for the disease areas is crucial for disease classification on radiographic images. While various neural architectures and training techniques, such as self-supervised learning with contrastive/restorative learning, have been employed for disease classification on radiographic images, there are no principled methods that can effectively reduce the adverse effect of noise and background or non-disease areas on the radiographic images for disease classification. To address this challenge, we propose a novel Low-Rank Feature Learning (LRFL) method in this paper, which is universally applicable to the training of all neural networks. The LRFL method is both empirically motivated by a Low Frequency Property (LFP) and theoretically motivated by our sharp generalization bound for neural networks with low-rank features. LFP not only widely exists in deep neural networks for generic machine learning but also exists in all the thorax medical datasets studied in this paper. In the empirical study, using a neural network such as a ViT or a CNN pre-trained on unlabeled chest X-rays by Masked Autoencoders (MAE), our novel LRFL method is applied on the pre-trained neural network and demonstrates better classification results in terms of both multi-class area under the receiver operating curve (mAUC) and classification accuracy than the current state-of-the-art. The code of LRFL is available at \url{https://github.com/Statistical-Deep-Learning/LRFL}.

In this paper, we formalize the active set ordering problem, which involves actively discovering a set of inputs based on their orderings determined by expensive evaluations of a blackbox function. We then propose the mean prediction (MP) algorithm and theoretically analyze it in terms of the regret of predicted pairwise orderings between inputs. Notably, as a special case of this framework, we can cast Bayesian optimization as an active set ordering problem by recognizing that maximizers can be identified solely by comparison rather than by precisely estimating the function evaluations. As a result, we are able to construct the popular Gaussian process upper confidence bound (GP-UCB) algorithm through the lens of ordering with several nuanced insights. We empirically validate the performance of our proposed solution using various synthetic functions and real-world datasets.

We study the problem of precisely swapping objects in videos, with a focus on those interacted with by hands, given one user-provided reference object image. Despite the great advancements that diffusion models have made in video editing recently, these models often fall short in handling the intricacies of hand-object interactions (HOI), failing to produce realistic edits---especially when object swapping results in object shape or functionality changes. To bridge this gap, we present HOI-Swap, a novel diffusion-based video editing framework trained in a self-supervised manner. Designed in two stages, the first stage focuses on object swapping in a single frame with HOI awareness; the model learns to adjust the interaction patterns, such as the hand grasp, based on changes in the object's properties. The second stage extends the single-frame edit across the entire sequence; we achieve controllable motion alignment with the original video by: (1) warping a new sequence from the stage-I edited frame based on sampled motion points and (2) conditioning video generation on the warped sequence. Comprehensive qualitative and quantitative evaluations demonstrate that HOI-Swap significantly outperforms existing methods, delivering high-quality video edits with realistic HOIs.

Current parameter-efficient fine-tuning (PEFT) methods build adapters widely agnostic of the context of downstream task to learn, or the context of important knowledge to maintain. As a result, there is often a performance gap compared to full-parameter fine-tuning, and meanwhile the fine-tuned model suffers from catastrophic forgetting of the pre-trained world knowledge. In this paper, we propose **CorDA**, a Context-oriented Decomposition Adaptation method that builds learnable **task-aware adapters** from weight decomposition oriented by the context of downstream task or the world knowledge to maintain. Concretely, we collect a few data samples, and perform singular value decomposition for each linear layer of a pre-trained LLM multiplied by the covariance matrix of the input activation using these samples. The inverse of the covariance matrix is multiplied with the decomposed components to reconstruct the original weights. By doing so, the context of the representative samples is captured through deciding the factorizing orientation. Our method enables two options, the **knowledge-preserved adaptation** and the **instruction-previewed adaptation**. For the former, we use question-answering samples to obtain the covariance matrices, and use the decomposed components with the smallest $r$ singular values to initialize a learnable adapter, with the others frozen such that the world knowledge is better preserved. For the latter, we use the instruction data from the fine-tuning task, such as math or coding, to orientate the decomposition and train the largest $r$ components that most correspond to the task to learn. We conduct extensive experiments on Math, Code, and Instruction Following tasks. Our knowledge-preserved adaptation not only achieves better performance than LoRA on fine-tuning tasks, but also mitigates the forgetting of world knowledge. Our instruction-previewed adaptation is able to further enhance the fine-tuning performance to be comparable with full fine-tuning, surpassing the state-of-the-art PEFT methods such as LoRA, DoRA, and PiSSA.

Sparsity is a central aspect of interpretability in machine learning. Typically, sparsity is measured in terms of the size of a model globally, such as the number of variables it uses. However, this notion of sparsity is not particularly relevant for decision making; someone subjected to a decision does not care about variables that do not contribute to the decision. In this work, we dramatically expand a notion of *decision sparsity* called the *Sparse Explanation Value* (SEV) so that its explanations are more meaningful. SEV considers movement along a hypercube towards a reference point. By allowing flexibility in that reference and by considering how distances along the hypercube translate to distances in feature space, we can derive sparser and more meaningful explanations for various types of function classes. We present cluster-based SEV and its variant tree-based SEV, introduce a method that improves credibility of explanations, and propose algorithms that optimize decision sparsity in machine learning models.

The remarkable capability of over-parameterised neural networks to generalise effectively has been explained by invoking a ``simplicity bias'': neural networks prevent overfitting by initially learning simple classifiers before progressing to more complex, non-linear functions. While simplicity biases have been described theoretically and experimentally in feed-forward networks for supervised learning, the extent to which they also explain the remarkable success of transformers trained with self-supervised techniques remains unclear. In our study, we demonstrate that transformers, trained on natural language data, also display a simplicity bias. Specifically, they sequentially learn many-body interactions among input tokens, reaching a saturation point in the prediction error for low-degree interactions while continuing to learn high-degree interactions. To conduct this analysis, we develop a procedure to generate \textit{clones} of a given natural language data set, which rigorously capture the interactions between tokens up to a specified order. This approach opens up the possibilities of studying how interactions of different orders in the data affect learning, in natural language processing and beyond.

Heatmap regression has dominated human pose estimation due to its superior performance and strong generalization. To meet the requirements of traditional explicit neural networks for output form, existing heatmap-based methods discretize the originally continuous heatmap representation into 2D pixel arrays, which leads to performance degradation due to the introduction of quantization errors. This problem is significantly exacerbated as the size of the input image decreases, which makes heatmap-based methods not much better than coordinate regression on low-resolution images. In this paper, we propose a novel neural representation for human pose estimation called NerPE to achieve continuous heatmap regression. Given any position within the image range, NerPE regresses the corresponding confidence scores for body joints according to the surrounding image features, which guarantees continuity in space and confidence during training. Thanks to the decoupling from spatial resolution, NerPE can output the predicted heatmaps at arbitrary resolution during inference without retraining, which easily achieves sub-pixel localization precision. To reduce the computational cost, we design progressive coordinate decoding to cooperate with continuous heatmap regression, in which localization no longer requires the complete generation of high-resolution heatmaps. The code is available at https://github.com/hushengxiang/NerPE.

Spike Timing-Dependent Plasticity (STDP) is a promising substitute to backpropagation for local training of Spiking Neural Networks (SNNs) on neuromorphic hardware. STDP allows SNNs to address classification tasks by combining unsupervised STDP for feature extraction and supervised STDP for classification. Unsupervised STDP is usually employed with Winner-Takes-All (WTA) competition to learn distinct patterns. However, WTA for supervised STDP classification faces unbalanced competition challenges. In this paper, we propose a method to effectively implement WTA competition in a spiking classification layer employing first-spike coding and supervised STDP training. We introduce the Neuronal Competition Group (NCG), an architecture that improves classification capabilities by promoting the learning of various patterns per class. An NCG is a group of neurons mapped to a specific class, implementing intra-class WTA and a novel competition regulation mechanism based on two-compartment thresholds. We incorporate our proposed architecture into spiking classification layers trained with state-of-the-art supervised STDP rules. On top of two different unsupervised feature extractors, we obtain significant accuracy improvements on image recognition datasets such as CIFAR-10 and CIFAR-100. We show that our competition regulation mechanism is crucial for ensuring balanced competition and improved class separation.

The polygon mesh representation of 3D data exhibits great flexibility, fast rendering speed, and storage efficiency, which is widely preferred in various applications. However, given its unstructured graph representation, the direct generation of high-fidelity 3D meshes is challenging. Fortunately, with a pre-defined ordering strategy, 3D meshes can be represented as sequences, and the generation process can be seamlessly treated as an auto-regressive problem. In this paper, we validate Neural Coordinate Field (NeurCF), an explicit coordinate representation with implicit neural embeddings, is a simple-yet-effective representation for large-scale sequential mesh modeling. After that, we present MeshXL, a family of generative pre-trained auto-regressive models that addresses 3D mesh generation with modern large language model approaches. Extensive experiments show that MeshXL is able to generate high-quality 3D meshes, and can also serve as foundation models for various down-stream applications.

Instruction tuning plays a crucial role in shaping the outputs of language models (LMs) to desired styles. In this work, we propose a simple yet effective method, Instruction Modelling (IM), which trains LMs by applying a loss function to the instruction and prompt part rather than solely to the output part. Through experiments across 21 diverse benchmarks, we show that, in many scenarios, IM can effectively improve the LM performance on both NLP tasks (*e.g.,* MMLU, TruthfulQA, and HumanEval) and open-ended generation benchmarks (*e.g.,* MT-Bench and AlpacaEval). Remarkably, in the most advantageous case, IM boosts model performance on AlpacaEval 1.0 by over 100%. We identify two key factors influencing the effectiveness of IM: (1) The ratio between instruction length and output length in the training data; and (2) The number of training examples. We observe that IM is especially beneficial when trained on datasets with lengthy instructions paired with brief outputs, or under the Superficial Alignment Hypothesis (SAH) where a small amount of training examples are used for instruction tuning. Further analysis substantiates our hypothesis that our improvement can be attributed to reduced overfitting to instruction tuning datasets. It is worth noting that we are not proposing \ours as a replacement for the current instruction tuning process. Instead, our work aims to provide practical guidance for instruction tuning LMs, especially in low-resource scenarios. Our code is available at https://github.com/ZhengxiangShi/InstructionModelling.

Humans are autotelic agents who learn by setting and pursuing their own goals. However, the precise mechanisms guiding human goal selection remain unclear. Learning progress, typically measured as the observed change in performance, can provide a valuable signal for goal selection in both humans and artificial agents. We hypothesize that human choices of goals may also be driven by _latent learning progress_, which humans can estimate through knowledge of their actions and the environment – even without experiencing immediate changes in performance. To test this hypothesis, we designed a hierarchical reinforcement learning task in which human participants (N = 175) repeatedly chose their own goals and learned goal-conditioned policies. Our behavioral and computational modeling results confirm the influence of latent learning progress on goal selection and uncover inter-individual differences, partially mediated by recognition of the task's hierarchical structure. By investigating the role of latent learning progress in human goal selection, we pave the way for more effective and personalized learning experiences as well as the advancement of more human-like autotelic machines.

Brain stimulation has the potential to create desired neural population activity states. However, it is challenging to search the large space of stimulation parameters, for example, selecting which subset of electrodes to be used for stimulation. In this scenario, creating a model that maps the configuration of stimulation parameters to the brain’s response can be beneficial. Training such an expansive model usually requires more stimulation-response samples than can be collected in a given experimental session. Furthermore, changes in the properties of the recorded activity over time can make it challenging to merge stimulation-response samples across sessions. To address these challenges, we propose MiSO (MicroStimulation Optimization), a closed-loop stimulation framework to drive neural population activity toward specified states by optimizing over a large stimulation parameter space. MiSO consists of three key components: 1) a neural activity alignment method to merge stimulation-response samples across sessions, 2) a statistical model trained on the merged samples to predict the brain's response to untested stimulation parameter configurations, and 3) an online optimization algorithm to adaptively update the stimulation parameter configuration based on the model's predictions. In this study, we implemented MiSO with a factor analysis (FA) based alignment method, a convolutional neural network (CNN), and an epsilon greedy optimization algorithm. We tested MiSO in closed-loop experiments using electrical microstimulation in the prefrontal cortex of a non-human primate. Guided by the CNN predictions, MiSO successfully searched amongst thousands of stimulation parameter configurations to drive the neural population activity toward specified states. More broadly, MiSO increases the clinical viability of neuromodulation technologies by enabling the use of many-fold larger stimulation parameter spaces.

Multi-block minimax bilevel optimization has been studied recently due to its great potential in multi-task learning, robust machine learning, and few-shot learning. However, due to the complex three-level optimization structure, existing algorithms often suffer from issues such as high computing costs due to the second-order model derivatives or high memory consumption in storing all blocks' parameters. In this paper, we tackle these challenges by proposing two novel fully first-order algorithms named FOSL and MemCS. FOSL features a fully single-loop structure by updating all three variables simultaneously, and MemCS is a memory-efficient double-loop algorithm with cold-start initialization. We provide a comprehensive convergence analysis for both algorithms under full and partial block participation, and show that their sample complexities match or outperform those of the same type of methods in standard bilevel optimization. We evaluate our methods in two applications: the recently proposed multi-task deep AUC maximization and a novel rank-based robust meta-learning. Our methods consistently improve over existing methods with better performance over various datasets.