NeurIPS 2024 论文列表

The ability of a brain or a neural network to efficiently learn depends crucially on both the task structure and the learning rule. Previous works have analyzed the dynamical equations describing learning in the relatively simplified context of the perceptron under assumptions of a student-teacher framework or a linearized output. While these assumptions have facilitated theoretical understanding, they have precluded a detailed understanding of the roles of the nonlinearity and input-data distribution in determining the learning dynamics, limiting the applicability of the theories to real biological or artificial neural networks. Here, we use a stochastic-process approach to derive flow equations describing learning, applying this framework to the case of a nonlinear perceptron performing binary classification. We characterize the effects of the learning rule (supervised or reinforcement learning, SL/RL) and input-data distribution on the perceptron's learning curve and the forgetting curve as subsequent tasks are learned. In particular, we find that the input-data noise differently affects the learning speed under SL vs. RL, as well as determines how quickly learning of a task is overwritten by subsequent learning. Additionally, we verify our approach with real data using the MNIST dataset. This approach points a way toward analyzing learning dynamics for more-complex circuit architectures.

We present sDBSCAN, a scalable density-based clustering algorithm in high dimensions with cosine distance. sDBSCAN leverages recent advancements in random projections given a significantly large number of random vectors to quickly identify core points and their neighborhoods, the primary hurdle of density-based clustering. Theoretically, sDBSCAN preserves the DBSCAN’s clustering structure under mild conditions with high probability. To facilitate sDBSCAN, we present sOPTICS, a scalable visual tool to guide the parameter setting of sDBSCAN. We also extend sDBSCAN and sOPTICS to L2, L1, χ2, and Jensen-Shannon distances via random kernel features. Empirically, sDBSCAN is significantly faster and provides higher accuracy than competitive DBSCAN variants on real-world million-point data sets. On these data sets, sDBSCAN and sOPTICS run in a few minutes, while the scikit-learn counterparts and other clustering competitors demand several hours or cannot run on our hardware due to memory constraints. Our code is available at https://github.com/NinhPham/sDbscan.

The premise of semi-supervised learning (SSL) is that combining labeled and unlabeled data yields significantly more accurate models. Despite empirical successes, the theoretical understanding of SSL is still far from complete. In this work, we study SSL for high dimensional sparse Gaussian classification. To construct an accurate classifier a key task is feature selection, detecting the few variables that separate the two classes. For this SSL setting, we analyze information theoretic lower bounds for accurate feature selection as well as computational lower bounds, assuming the low-degree likelihood hardness conjecture. Our key contribution is the identification of a regime in the problem parameters (dimension, sparsity, number of labeled and unlabeled samples) where SSL is guaranteed to be advantageous for classification. Specifically, there is a regime where it is possible to construct in polynomial time an accurate SSL classifier. However, any computationally efficient supervised or unsupervised learning schemes, that separately use only the labeled or unlabeled data would fail. Our work highlights the provable benefits of combining labeled and unlabeled data for classification and feature selection in high dimensions. We present simulations that complement our theoretical analysis.

Diffusion models (DMs) have achieved remarkable success in text-to-image generation, but they also pose safety risks, such as the potential generation of harmful content and copyright violations. The techniques of machine unlearning, also known as concept erasing, have been developed to address these risks. However, these techniques remain vulnerable to adversarial prompt attacks, which can prompt DMs post-unlearning to regenerate undesired images containing concepts (such as nudity) meant to be erased. This work aims to enhance the robustness of concept erasing by integrating the principle of adversarial training (AT) into machine unlearning, resulting in the robust unlearning framework referred to as AdvUnlearn. However, achieving this effectively and efficiently is highly nontrivial. First, we find that a straightforward implementation of AT compromises DMs’ image generation quality post-unlearning. To address this, we develop a utility-retaining regularization on an additional retain set, optimizing the trade-off between concept erasure robustness and model utility in AdvUnlearn. Moreover, we identify the text encoder as a more suitable module for robustification compared to UNet, ensuring unlearning effectiveness. And the acquired text encoder can serve as a plug-and-play robust unlearner for various DM types. Empirically, we perform extensive experiments to demonstrate the robustness advantage of AdvUnlearn across various DM unlearning scenarios, including the erasure of nudity, objects, and style concepts. In addition to robustness, AdvUnlearn also achieves a balanced tradeoff with model utility. To our knowledge, this is the first work to systematically explore robust DM unlearning through AT, setting it apart from existing methods that overlook robustness in concept erasing. Codes are available at https://github.com/OPTML-Group/AdvUnlearn. Warning: This paper contains model outputs that may be offensive in nature.

The manifold hypothesis presumes that high-dimensional data lies on or near a low-dimensional manifold. While the utility of encoding geometric structure has been demonstrated empirically, rigorous analysis of its impact on the learnability of neural networks is largely missing. Several recent results have established hardness results for learning feedforward and equivariant neural networks under i.i.d. Gaussian or uniform Boolean data distributions. In this paper, we investigate the hardness of learning under the manifold hypothesis. We ask, which minimal assumptions on the curvature and regularity of the manifold, if any, render the learning problem efficiently learnable. We prove that learning is hard under input manifolds of bounded curvature by extending proofs of hardness in the SQ and cryptographic settings for boolean data inputs to the geometric setting. On the other hand, we show that additional assumptions on the volume of the data manifold alleviate these fundamental limitations and guarantee learnability via a simple interpolation argument. Notable instances of this regime are manifolds which can be reliably reconstructed via manifold learning. Looking forward, we comment on and empirically explore intermediate regimes of manifolds, which have heterogeneous features commonly found in real world data.

Federated learning has enabled multiple parties to collaboratively train large language models without directly sharing their data (FedLLM). Following this training paradigm, the community has put massive efforts from diverse aspects including framework, performance, and privacy. However, an unpleasant fact is that there are currently no realistic datasets and benchmarks for FedLLM and previous works all rely on artificially constructed datasets, failing to capture properties in real-world scenarios. Addressing this, we propose FedLLM-Bench, which involves 8 training methods, 4 training datasets, and 6 evaluation metrics, to offer a comprehensive testbed for the FedLLM community. FedLLM-Bench encompasses three datasets (e.g., user-annotated multilingual dataset) for federated instruction tuning and one dataset (e.g., user-annotated preference dataset) for federated preference alignment, whose scale of client number ranges from 38 to 747. Our datasets incorporate several representative diversities: language, quality, quantity, instruction, length, embedding, and preference, capturing properties in real-world scenarios. Based on FedLLM-Bench, we conduct experiments on all datasets to benchmark existing FL methods and provide empirical insights (e.g., multilingual collaboration). We believe that our FedLLM-Bench can benefit the FedLLM community by reducing required efforts, providing a practical testbed, and promoting fair comparisons. Code and datasets are available at https://github.com/rui-ye/FedLLM-Bench.

PAnoramic Semantic Segmentation (PASS) is an important task in computer vision, as it enables semantic understanding of a 360° environment. Currently, most of existing works have focused on addressing the distortion issues in 2D panoramic images without considering spatial properties of indoor scene. This restricts PASS methods in perceiving contextual attributes to deal with the ambiguity when working with monocular images. In this paper, we propose a novel approach for indoor panoramic semantic segmentation. Unlike previous works, we consider the panoramic image as a composition of segment groups: oversampled segments, representing planar structures such as floors and ceilings, and under-sampled segments, representing other scene elements. To optimize each group, we first enhance over-sampled segments by jointly optimizing with a dense depth estimation task. Then, we introduce a transformer-based context module that aggregates different geometric representations of the scene, combined with a simple high-resolution branch, it serves as a robust hybrid decoder for estimating under-sampled segments, effectively preserving the resolution of predicted masks while leveraging various indoor geometric properties. Experimental results on both real-world (Stanford2D3DS, Matterport3D) and synthetic (Structured3D) datasets demonstrate the robustness of our framework, by setting new state-of-the-arts in almost evaluations, The code and updated results are available at: https://github.com/caodinhduc/vertical_relative_distance.

Machine unlearning (MU) has emerged to enhance the privacy and trustworthiness of deep neural networks. Approximate MU is a practical method for large-scale models. Our investigation into approximate MU starts with identifying the steepest descent direction, minimizing the output Kullback-Leibler divergence to exact MU inside a parameters' neighborhood. This probed direction decomposes into three components: weighted forgetting gradient ascent, fine-tuning retaining gradient descent, and a weight saliency matrix. Such decomposition derived from Euclidean metric encompasses most existing gradient-based MU methods. Nevertheless, adhering to Euclidean space may result in sub-optimal iterative trajectories due to the overlooked geometric structure of the output probability space. We suggest embedding the unlearning update into a manifold rendered by the remaining geometry, incorporating second-order Hessian from the remaining data. It helps prevent effective unlearning from interfering with the retained performance. However, computing the second-order Hessian for large-scale models is intractable. To efficiently leverage the benefits of Hessian modulation, we propose a fast-slow parameter update strategy to implicitly approximate the up-to-date salient unlearning direction. Free from specific modal constraints, our approach is adaptable across computer vision unlearning tasks, including classification and generation. Extensive experiments validate our efficacy and efficiency. Notably, our method successfully performs class-forgetting on ImageNet using DiT and forgets a class on CIFAR-10 using DDPM in just 50 steps, compared to thousands of steps required by previous methods. Code is available at [Unified-Unlearning-w-Remain-Geometry](https://github.com/K1nght/Unified-Unlearning-w-Remain-Geometry).

Across scientific domains, generating new models or optimizing existing ones while meeting specific criteria is crucial. Traditional machine learning frameworks for guided design use a generative model and a surrogate model (discriminator), requiring large datasets. However, real-world scientific applications often have limited data and complex landscapes, making data-hungry models inefficient or impractical. We propose a new framework, PropEn, inspired by ``matching'', which enables implicit guidance without training a discriminator. By matching each sample with a similar one that has a better property value, we create a larger training dataset that inherently indicates the direction of improvement. Matching, combined with an encoder-decoder architecture, forms a domain-agnostic generative framework for property enhancement. We show that training with a matched dataset approximates the gradient of the property of interest while remaining within the data distribution, allowing efficient design optimization. Extensive evaluations in toy problems and scientific applications, such as therapeutic protein design and airfoil optimization, demonstrate PropEn's advantages over common baselines. Notably, the protein design results are validated with wet lab experiments, confirming the competitiveness and effectiveness of our approach. Our code is available at https://github.com/prescient-design/propen.

This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables. We propose the Latent Prompt Transformer (LPT), a novel generative model comprising three components: (1) a latent vector with a learnable prior distribution modeled by a neural transformation of Gaussian white noise; (2) a molecule generation model based on a causal Transformer, which uses the latent vector as a prompt; and (3) a property prediction model that predicts a molecule's target properties and/or constraint values using the latent prompt. LPT can be learned by maximum likelihood estimation on molecule-property pairs. During property optimization, the latent prompt is inferred from target properties and constraints through posterior sampling and then used to guide the autoregressive molecule generation. After initial training on existing molecules and their properties, we adopt an online learning algorithm to progressively shift the model distribution towards regions that support desired target properties. Experiments demonstrate that LPT not only effectively discovers useful molecules across single-objective, multi-objective, and structure-constrained optimization tasks, but also exhibits strong sample efficiency.

Graph Neural Networks (GNNs) have emerged as a dominant approach in graph representation learning, yet they often struggle to capture consistent similarity relationships among graphs. To capture similarity relationships, while graph kernel methods like the Weisfeiler-Lehman subtree (WL-subtree) and Weisfeiler-Lehman optimal assignment (WLOA) perform effectively, they are heavily reliant on predefined kernels and lack sufficient non-linearities. Our work aims to bridge the gap between neural network methods and kernel approaches by enabling GNNs to consistently capture relational structures in their learned representations. Given the analogy between the message-passing process of GNNs and WL algorithms, we thoroughly compare and analyze the properties of WL-subtree and WLOA kernels. We find that the similarities captured by WLOA at different iterations are asymptotically consistent, ensuring that similar graphs remain similar in subsequent iterations, thereby leading to superior performance over the WL-subtree kernel. Inspired by these findings, we conjecture that the consistency in the similarities of graph representations across GNN layers is crucial in capturing relational structures and enhancing graph classification performance. Thus, we propose a loss to enforce the similarity of graph representations to be consistent across different layers. Our empirical analysis verifies our conjecture and shows that our proposed consistency loss can significantly enhance graph classification performance across several GNN backbones on various datasets.

We introduce QuaRot, a new Quantization scheme based on Rotations, which is able to quantize LLMs end-to-end, including all weights, activations, and KV cache in 4 bits. QuaRot rotates LLMs in a way that removes outliers from the hidden state without changing the output, making quantization easier. This computational invariance is applied to the hidden state (residual) of the LLM, as well as to the activations of the feed-forward components, aspects of the attention mechanism, and to the KV cache. The result is a quantized model where all matrix multiplications are performed in 4 bits, without any channels identified for retention in higher precision. Our 4-bit quantized LLAMA2-70B model has losses of at most 0.47 WikiText-2 perplexity and retains 99% of the zero-shot performance. We also show that QuaRot can provide lossless 6 and 8 bit LLAMA-2 models without any calibration data using round-to-nearest quantization. Code is available at github.com/spcl/QuaRot.

Recent work in interpretability shows that large language models (LLMs) can be adapted for new tasks in a learning-free way: it is possible to intervene on LLM representations to elicit desired behaviors for alignment. For instance, adding certain bias vectors to the outputs of certain attention heads is reported to boost the truthfulness of models. In this work, we show that localized fine-tuning serves as an effective alternative to such representation intervention methods. We introduce a framework called Localized Fine-Tuning on LLM Representations (LoFiT), which identifies a subset of attention heads that are most important for learning a specific task, then trains offset vectors to add to the model's hidden representations at those selected heads. LoFiT localizes to a sparse set of heads (3%-10%) and learns the offset vectors from limited training data, comparable to the settings used for representation intervention. For truthfulness and reasoning tasks, we find that LoFiT's intervention vectors are more effective for LLM adaptation than vectors from representation intervention methods such as Inference-time Intervention. We also find that the localization step is important: selecting a task-specific set of attention heads can lead to higher performance than intervening on heads selected for a different task. Finally, across 7 tasks we study, LoFiT achieves comparable performance to other parameter-efficient fine-tuning methods such as LoRA, despite modifying 20x-200x fewer parameters than these methods.

Large-vocabulary object detectors (LVDs) aim to detect objects of many categories, which learn super objectness features and can locate objects accurately while applied to various downstream data. However, LVDs often struggle in recognizing the located objects due to domain discrepancy in data distribution and object vocabulary. At the other end, recent vision-language foundation models such as CLIP demonstrate superior open-vocabulary recognition capability. This paper presents KGD, a Knowledge Graph Distillation technique that exploits the implicit knowledge graphs (KG) in CLIP for effectively adapting LVDs to various downstream domains. KGD consists of two consecutive stages: 1) KG extraction that employs CLIP to encode downstream domain data as nodes and their feature distances as edges, constructing KG that inherits the rich semantic relations in CLIP explicitly; and 2) KG encapsulation that transfers the extracted KG into LVDs to enable accurate cross-domain object classification. In addition, KGD can extract both visual and textual KG independently, providing complementary vision and language knowledge for object localization and object classification in detection tasks over various downstream domains. Experiments over multiple widely adopted detection benchmarks show that KGD outperforms the state-of-the-art consistently by large margins. Codes will be released.

While the conditional sequence modeling with the transformer architecture has demonstrated its effectiveness in dealing with offline reinforcement learning (RL) tasks, it is struggle to handle out-of-distribution states and actions. Existing work attempts to address this issue by data augmentation with the learned policy or adding extra constraints with the value-based RL algorithm. However, these studies still fail to overcome the following challenges: (1) insufficiently utilizing the historical temporal information among inter-steps, (2) overlooking the local intra-step relationships among return-to-gos (RTGs), states, and actions, (3) overfitting suboptimal trajectories with noisy labels. To address these challenges, we propose $\textbf{D}$ecision $\textbf{M}$amba ($\textbf{DM}$), a novel multi-grained state space model (SSM) with a self-evolving policy learning strategy. DM explicitly models the historical hidden state to extract the temporal information by using the mamba architecture. To capture the relationship among RTG-state-action triplets, a fine-grained SSM module is designed and integrated into the original coarse-grained SSM in mamba, resulting in a novel mamba architecture tailored for offline RL. Finally, to mitigate the overfitting issue on noisy trajectories, a self-evolving policy is proposed by using progressive regularization. The policy evolves by using its own past knowledge to refine the suboptimal actions, thus enhancing its robustness on noisy demonstrations. Extensive experiments on various tasks show that DM outperforms other baselines substantially.

The joint prediction of continuous fields and statistical estimation of the underlying discrete parameters is a common problem for many physical systems, governed by PDEs. Hitherto, it has been separately addressed by employing operator learning surrogates for field prediction while using simulation-based inference (and its variants) for statistical parameter determination. Here, we argue that solving both problems within the same framework can lead to consistent gains in accuracy and robustness. To this end, we propose a novel and flexible formulation of the operator learning problem that jointly predicts continuous quantities and infers distributions of discrete parameters, thereby amortizing the cost of both the inverse and the surrogate models to a joint pre-training step. We present the capabilities of the proposed methodology for predicting continuous and discrete biomarkers in full-body haemodynamics simulations under different levels of missing information. We also consider a test case for atmospheric large-eddy simulation of a two-dimensional dry cold bubble, where we infer both continuous time-series and information about the system's conditions. We present comparisons against different baselines to showcase significantly increased accuracy in both the inverse and the surrogate tasks.

Molecular docking, a technique for predicting ligand binding poses, is crucial in structure-based drug design for understanding protein-ligand interactions. Recent advancements in docking methods, particularly those leveraging geometric deep learning (GDL), have demonstrated significant efficiency and accuracy advantages over traditional sampling methods. Despite these advancements, current methods are often tailored for specific docking settings, and limitations such as the neglect of protein side-chain structures, difficulties in handling large binding pockets, and challenges in predicting physically valid structures exist. To accommodate various docking settings and achieve accurate, efficient, and physically reliable docking, we propose a novel two-stage docking framework, DeltaDock, consisting of pocket prediction and site-specific docking. We innovatively reframe the pocket prediction task as a pocket-ligand alignment problem rather than direct prediction in the first stage. Then we follow a bi-level coarse-to-fine iterative refinement process to perform site-specific docking. Comprehensive experiments demonstrate the superior performance of DeltaDock. Notably, in the blind docking setting, DeltaDock achieves a 31\% relative improvement over the docking success rate compared with the previous state-of-the-art GDL model DiffDock. With the consideration of physical validity, this improvement increases to about 300\%.

We consider the problem of active learning for global sensitivity analysis of expensive black-box functions. Our aim is to efficiently learn the importance of different input variables, e.g., in vehicle safety experimentation, we study the impact of the thickness of various components on safety objectives. Since function evaluations are expensive, we use active learning to prioritize experimental resources where they yield the most value. We propose novel active learning acquisition functions that directly target key quantities of derivative-based global sensitivity measures (DGSMs) under Gaussian process surrogate models. We showcase the first application of active learning directly to DGSMs, and develop tractable uncertainty reduction and information gain acquisition functions for these measures. Through comprehensive evaluation on synthetic and real-world problems, our study demonstrates how these active learning acquisition strategies substantially enhance the sample efficiency of DGSM estimation, particularly with limited evaluation budgets. Our work paves the way for more efficient and accurate sensitivity analysis in various scientific and engineering applications.

Convolutional neural networks (CNNs) have led to a revolution in analyzing array data. However, many important sources of data, such as biological and social networks, are naturally structured as graphs rather than arrays, making the design of graph neural network (GNN) architectures that retain the strengths of CNNs an active and exciting area of research. Here, we introduce Quantized Graph Convolution Networks (QGCNs), the first framework for GNNs that formally and directly extends CNNs to graphs. QGCNs do this by decomposing the convolution operation into non-overlapping sub-kernels, allowing them to fit graph data while reducing to a 2D CNN layer on array data. We generalize this approach to graphs of arbitrary size and dimension by approaching sub-kernel assignment as a learnable multinomial assignment problem. Integrating this approach into a residual network architecture, we demonstrate performance that matches or exceeds other state-of-the-art GNNs on benchmark graph datasets and for predicting properties of nonlinear dynamics on a new finite element graph dataset. In summary, QGCNs are a novel GNN framework that generalizes CNNs and their strengths to graph data, allowing for more accurate and expressive models.