OpenRaiser/Intern-Atlas huggingface dataset:
Active preference learning for ordering items in- and out-of-sample
Venue: Conference NeurIPS 2024
Year: 2024

Learning an ordering of items based on pairwise comparisons is useful when items are difficult to rate consistently on an absolute scale, for example, when annotators have to make subjective assessments. When exhaustive comparison is infeasible, actively sampling item pairs can reduce the number of annotations necessary for learning an accurate ordering. However, many algorithms ignore shared structure between items, limiting their sample efficiency and precluding generalization to new items. It is also common to disregard how noise in comparisons varies between item pairs, despite it being informative of item similarity. In this work, we study active preference learning for ordering items with contextual attributes, both in- and out-of-sample. We give an upper bound on the expected ordering error of a logistic preference model as a function of which items have been compared. Next, we propose an active learning strategy that samples items to minimize this bound by accounting for aleatoric and epistemic uncertainty in comparisons. We evaluate the resulting algorithm, and a variant aimed at reducing model misspecification, in multiple realistic ordering tasks with comparisons made by human annotators. Our results demonstrate superior sample efficiency and generalization compared to non-contextual ranking approaches and active preference learning baselines.
Can Transformers Smell Like Humans?
Venue: Conference NeurIPS 2024
Year: 2024

The human brain encodes stimuli from the environment into representations that form a sensory perception of the world. Despite recent advances in understanding visual and auditory perception, olfactory perception remains an under-explored topic in the machine learning community due to the lack of large-scale datasets annotated with labels of human olfactory perception. In this work, we ask the question of whether pre-trained transformer models of chemical structures encode representations that are aligned with human olfactory perception, i.e., can transformers smell like humans? We demonstrate that representations encoded from transformers pre-trained on general chemical structures are highly aligned with human olfactory perception. We use multiple datasets and different types of perceptual representations to show that the representations encoded by transformer models are able to predict: (i) labels associated with odorants provided by experts; (ii) continuous ratings provided by human participants with respect to pre-defined descriptors; and (iii) similarity ratings between odorants provided by human participants. Finally, we evaluate the extent to which this alignment is associated with physicochemical features of odorants known to be relevant for olfactory decoding.
Universal In-Context Approximation By Prompting Fully Recurrent Models
Venue: Conference NeurIPS 2024
Year: 2024

Zero-shot and in-context learning enable solving tasks without model fine-tuning, making them essential for developing generative model solutions. Therefore, it is crucial to understand whether a pretrained model can be prompted to approximate any function, i.e., whether it is a universal in-context approximator. While it was recently shown that transformer models do possess this property, these results rely on their attention mechanism. Hence, these findings do not apply to fully recurrent architectures like RNNs, LSTMs, and the increasingly popular SSMs. We demonstrate that RNNs, LSTMs, GRUs, Linear RNNs, and linear gated architectures such as Mamba and Hawk/Griffin can also serve as universal in-context approximators. To streamline our argument, we introduce a programming language called LSRL that compiles to these fully recurrent architectures. LSRL may be of independent interest for further studies of fully recurrent models, such as constructing interpretability benchmarks. We also study the role of multiplicative gating and observe that architectures incorporating such gating (e.g., LSTMs, GRUs, Hawk/Griffin) can implement certain operations more stably, making them more viable candidates for practical in-context universal approximation.
TabEBM: A Tabular Data Augmentation Method with Distinct Class-Specific Energy-Based Models
Venue: Conference NeurIPS 2024
Year: 2024

Data collection is often difficult in critical fields such as medicine, physics, and chemistry. As a result, classification methods usually perform poorly with these small datasets, leading to weak predictive performance. Increasing the training set with additional synthetic data, similar to data augmentation in images, is commonly believed to improve downstream classification performance. However, current tabular generative methods that learn either the joint distribution $ p(\mathbf{x}, y) $ or the class-conditional distribution $ p(\mathbf{x} \mid y) $ often overfit on small datasets, resulting in poor-quality synthetic data, usually worsening classification performance compared to using real data alone. To solve these challenges, we introduce TabEBM, a novel class-conditional generative method using Energy-Based Models (EBMs). Unlike existing methods that use a shared model to approximate all class-conditional densities, our key innovation is to create distinct EBM generative models for each class, each modelling its class-specific data distribution individually. This approach creates robust energy landscapes, even in ambiguous class distributions. Our experiments show that TabEBM generates synthetic data with higher quality and better statistical fidelity than existing methods. When used for data augmentation, our synthetic data consistently improves the classification performance across diverse datasets of various sizes, especially small ones. Code is available at https://github.com/andreimargeloiu/TabEBM.
Automatically Learning Hybrid Digital Twins of Dynamical Systems
Venue: Conference NeurIPS 2024
Year: 2024

Digital Twins (DTs) are computational models that simulate the states and temporal dynamics of real-world systems, playing a crucial role in prediction, understanding, and decision-making across diverse domains. However, existing approaches to DTs often struggle to generalize to unseen conditions in data-scarce settings, a crucial requirement for such models. To address these limitations, our work begins by establishing the essential desiderata for effective DTs. Hybrid Digital Twins ($\textbf{HDTwins}$) represent a promising approach to address these requirements, modeling systems using a composition of both mechanistic and neural components. This hybrid architecture simultaneously leverages (partial) domain knowledge and neural network expressiveness to enhance generalization, with its modular design facilitating improved evolvability. While existing hybrid models rely on expert-specified architectures with only parameters optimized on data, $\textit{automatically}$ specifying and optimizing HDTwins remains intractable due to the complex search space and the need for flexible integration of domain priors. To overcome this complexity, we propose an evolutionary algorithm ($\textbf{HDTwinGen}$) that employs Large Language Models (LLMs) to autonomously propose, evaluate, and optimize HDTwins. Specifically, LLMs iteratively generate novel model specifications, while offline tools are employed to optimize emitted parameters. Correspondingly, proposed models are evaluated and evolved based on targeted feedback, enabling the discovery of increasingly effective hybrid models. Our empirical results reveal that HDTwinGen produces generalizable, sample-efficient, and evolvable models, significantly advancing DTs' efficacy in real-world applications.
DISP-LLM: Dimension-Independent Structural Pruning for Large Language Models
Venue: Conference NeurIPS 2024
Year: 2024

Large Language Models (LLMs) have achieved remarkable success in various natural language processing tasks, including language modeling, understanding, and generation. However, the increased memory and computational costs associated with these models pose significant challenges for deployment on resource-limited devices. Structural pruning has emerged as a promising solution to reduce the costs of LLMs without requiring post-processing steps. Prior structural pruning methods either follow the dependence of structures at the cost of limiting flexibility, or introduce non-trivial additional parameters by incorporating different projection matrices. In this work, we propose a novel approach that relaxes the constraint imposed by regular structural pruning methods and eliminates the structural dependence along the embedding dimension. Our dimension-independent structural pruning method offers several benefits. Firstly, our method enables different blocks to utilize different subsets of the feature maps. Secondly, by removing structural dependence, we facilitate each block to possess varying widths along its input and output dimensions, thereby significantly enhancing the flexibility of structural pruning. We evaluate our method on various LLMs, including OPT, LLaMA, LLaMA-2, Phi-1.5, and Phi-2. Experimental results demonstrate that our approach outperforms other state-of-the-art methods, showing for the first time that structural pruning can achieve an accuracy similar to semi-structural pruning.
PPLNs: Parametric Piecewise Linear Networks for Event-Based Temporal Modeling and Beyond
Venue: Conference NeurIPS 2024
Year: 2024

We present Parametric Piecewise Linear Networks (PPLNs) for temporal vision inference. Motivated by the neuromorphic principles that regulate biological neural behaviors, PPLNs are ideal for processing data captured by event cameras, which are built to simulate neural activities in the human retina. We discuss how to represent the membrane potential of an artificial neuron by a parametric piecewise linear function with learnable coefficients. This design echoes the idea of building deep models from learnable parametric functions recently popularized by Kolmogorov-Arnold Networks (KANs). Experiments demonstrate the state-of-the-art performance of PPLNs in event-based and image-based vision applications, including steering prediction, human pose estimation, and motion deblurring. The source code of our implementation is available at https://github.com/chensong1995/PPLN.
Poseidon: Efficient Foundation Models for PDEs
Venue: Conference NeurIPS 2024
Year: 2024

We introduce Poseidon, a foundation model for learning the solution operators of PDEs. It is based on a multiscale operator transformer, with time-conditioned layer norms that enable continuous-in-time evaluations. A novel training strategy leveraging the semi-group property of time-dependent PDEs to allow for significant scaling-up of the training data is also proposed. Poseidon is pretrained on a diverse, large scale dataset for the governing equations of fluid dynamics. It is then evaluated on a suite of 15 challenging downstream tasks that include a wide variety of PDE types and operators. We show that Poseidon exhibits excellent performance across the board by outperforming baselines significantly, both in terms of sample efficiency and accuracy. Poseidon also generalizes very well to new physics that is not seen during pretraining. Moreover, Poseidon scales with respect to model and data size, both for pretraining and for downstream tasks. Taken together, our results showcase the surprising ability of Poseidon to learn effective representations from a very small set of PDEs during pretraining in order to generalize well to unseen and unrelated PDEs downstream, demonstrating its potential as an effective, general purpose PDE foundation model. Finally, the Poseidon model as well as underlying pretraining and downstream datasets are open sourced, with code being available at https://github.com/camlab-ethz/poseidon and pretrained models and datasets at https://huggingface.co/camlab-ethz.
Accelerating ERM for data-driven algorithm design using output-sensitive techniques
Venue: Conference NeurIPS 2024
Year: 2024

Data-driven algorithm design is a promising, learning-based approach for beyond worst-case analysis of algorithms with tunable parameters. An important open problem is the design of computationally efficient data-driven algorithms for combinatorial algorithm families with multiple parameters. As one fixes the problem instance and varies the parameters, the "dual" loss function typically has a piecewise-decomposable structure, i.e. is well-behaved except at certain sharp transition boundaries. In this work we initiate the study of techniques to develop efficient ERM learning algorithms for data-driven algorithm design by enumerating the pieces of the sum dual loss functions for a collection of problem instances. The running time of our approach scales with the actual number of pieces that appear as opposed to worst case upper bounds on the number of pieces. Our approach involves two novel ingredients -- an output-sensitive algorithm for enumerating polytopes induced by a set of hyperplanes using tools from computational geometry, and an execution graph which compactly represents all the states the algorithm could attain for all possible parameter values. We illustrate our techniques by giving algorithms for pricing problems, linkage-based clustering and dynamic-programming based sequence alignment.
Decision Mamba: Reinforcement Learning via Hybrid Selective Sequence Modeling
Venue: Conference NeurIPS 2024
Year: 2024

Recent works have shown the remarkable superiority of transformer models in reinforcement learning (RL), where the decision-making problem is formulated as sequential generation. Transformer-based agents could emerge with self-improvement in online environments by providing task contexts, such as multiple trajectories, called in-context RL. However, due to the quadratic computation complexity of attention in transformers, current in-context RL methods suffer from huge computational costs as the task horizon increases. In contrast, the Mamba model is renowned for its efficient ability to process long-term dependencies, which provides an opportunity for in-context RL to solve tasks that require long-term memory. To this end, we first implement Decision Mamba (DM) by replacing the backbone of Decision Transformer (DT). Then, we propose a Decision Mamba-Hybrid (DM-H) with the merits of transformers and Mamba in high-quality prediction and long-term memory. Specifically, DM-H first generates high-value sub-goals from long-term memory through the Mamba model. Then, we use sub-goals to prompt the transformer, establishing high-quality predictions. Experimental results demonstrate that DM-H achieves state-of-the-art in long and short-term tasks, such as D4RL, Grid World, and Tmaze benchmarks. Regarding efficiency, the online testing of DM-H in the long-term task is 28$\times$ times faster than the transformer-based baselines.
Dissecting the Interplay of Attention Paths in a Statistical Mechanics Theory of Transformers
Venue: Conference NeurIPS 2024
Year: 2024

Despite the remarkable empirical performance of Transformers, their theoretical understanding remains elusive. Here, we consider a deep multi-head self-attention network, that is closely related to Transformers yet analytically tractable. We develop a statistical mechanics theory of Bayesian learning in this model, deriving exact equations for the network's predictor statistics under the finite-width thermodynamic limit, i.e., $N,P\rightarrow\infty$, $P/N=\mathcal{O}(1)$, where $N$ is the network width and $P$ is the number of training examples. Our theory shows that the predictor statistics are expressed as a sum of independent kernels, each one pairing different 'attention paths', defined as information pathways through different attention heads across layers. The kernels are weighted according to a 'task-relevant kernel combination' mechanism that aligns the total kernel with the task labels. As a consequence, this interplay between attention paths enhances generalization performance. Experiments confirm our findings on both synthetic and real-world sequence classification tasks. Finally, our theory explicitly relates the kernel combination mechanism to properties of the learned weights, allowing for a qualitative transfer of its insights to models trained via gradient descent. As an illustration, we demonstrate an efficient size reduction of the network, by pruning those attention heads that are deemed less relevant by our theory.
Does Worst-Performing Agent Lead the Pack? Analyzing Agent Dynamics in Unified Distributed SGD
Venue: Conference NeurIPS 2024
Year: 2024

Distributed learning is essential to train machine learning algorithms across heterogeneous agents while maintaining data privacy. We conduct an asymptotic analysis of Unified Distributed SGD (UD-SGD), exploring a variety of communication patterns, including decentralized SGD and local SGD within Federated Learning (FL), as well as the increasing communication interval in the FL setting. In this study, we assess how different sampling strategies, such as i.i.d. sampling, shuffling, and Markovian sampling, affect the convergence speed of UD-SGD by considering the impact of agent dynamics on the limiting covariance matrix as described in the Central Limit Theorem (CLT). Our findings not only support existing theories on linear speedup and asymptotic network independence, but also theoretically and empirically show how efficient sampling strategies employed by individual agents contribute to overall convergence in UD-SGD. Simulations reveal that a few agents using highly efficient sampling can achieve or surpass the performance of the majority employing moderately improved strategies, providing new insights beyond traditional analyses focusing on the worst-performing agent.
Generative Retrieval Meets Multi-Graded Relevance
Venue: Conference NeurIPS 2024
Year: 2024

Generative retrieval represents a novel approach to information retrieval. It uses an encoder-decoder architecture to directly produce relevant document identifiers (docids) for queries. While this method offers benefits, current approaches are limited to scenarios with binary relevance data, overlooking the potential for documents to have multi-graded relevance. Extending generative retrieval to accommodate multi-graded relevance poses challenges, including the need to reconcile likelihood probabilities for docid pairs and the possibility of multiple relevant documents sharing the same identifier. To address these challenges, we introduce a framework called GRaded Generative Retrieval (GR$^2$). GR$^2$ focuses on two key components: ensuring relevant and distinct identifiers, and implementing multi-graded constrained contrastive training. First, we create identifiers that are both semantically relevant and sufficiently distinct to represent individual documents effectively. This is achieved by jointly optimizing the relevance and distinctness of docids through a combination of docid generation and autoencoder models. Second, we incorporate information about the relationship between relevance grades to guide the training process. We use a constrained contrastive training strategy to bring the representations of queries and the identifiers of their relevant documents closer together, based on their respective relevance grades. Extensive experiments on datasets with both multi-graded and binary relevance demonstrate the effectiveness of GR$^2$.
Order-Independence Without Fine Tuning
Venue: Conference NeurIPS 2024
Year: 2024

The development of generative language models that can create long and coherent textual outputs via autoregression has lead to a proliferation of uses and a corresponding sweep of analyses as researches work to determine the limitations of this new paradigm. Unlike humans, these 'Large Language Models' (LLMs) are highly sensitive to small changes in their inputs, leading to unwanted inconsistency in their behavior. One problematic inconsistency when LLMs are used to answer multiple-choice questions or analyze multiple inputs is order dependency: the output of an LLM can (and often does) change significantly when sub-sequences are swapped, despite both orderings being semantically identical. In this paper we present Set-Based Prompting, a technique that guarantees the output of an LLM will not have order dependence on a specified set of sub-sequences. We show that this method provably eliminates order dependency, and that it can be applied to any transformer-based LLM to enable text generation that is unaffected by re-orderings. Delving into the implications of our method, we show that, despite our inputs being out of distribution, the impact on expected accuracy is small, where the expectation is over the order of uniformly chosen shuffling of the candidate responses, and usually significantly less in practice. Thus, Set-Based Prompting can be used as a 'dropped-in' method on fully trained models. Finally, we discuss how our method's success suggests that other strong guarantees can be obtained on LLM performance via modifying the input representations.
SeTAR: Out-of-Distribution Detection with Selective Low-Rank Approximation
Venue: Conference NeurIPS 2024
Year: 2024

Out-of-distribution (OOD) detection is crucial for the safe deployment of neural networks. Existing CLIP-based approaches perform OOD detection by devising novel scoring functions or sophisticated fine-tuning methods. In this work, we propose SeTAR, a novel, training-free OOD detection method that leverages selective low-rank approximation of weight matrices in vision-language and vision-only models. SeTAR enhances OOD detection via post-hoc modification of the model's weight matrices using a simple greedy search algorithm. Based on SeTAR, we further propose SeTAR+FT, a fine-tuning extension optimizing model performance for OOD detection tasks. Extensive evaluations on ImageNet1K and Pascal-VOC benchmarks show SeTAR's superior performance, reducing the relatively false positive rate by up to 18.95% and 36.80% compared to zero-shot and fine-tuning baselines. Ablation studies further validate SeTAR's effectiveness, robustness, and generalizability across different model backbones. Our work offers a scalable, efficient solution for OOD detection, setting a new state-of-the-art in this area.
Efficient Availability Attacks against Supervised and Contrastive Learning Simultaneously
Venue: Conference NeurIPS 2024
Year: 2024

Availability attacks can prevent the unauthorized use of private data and commercial datasets by generating imperceptible noise and making unlearnable examples before release. Ideally, the obtained unlearnability prevents algorithms from training usable models. When supervised learning (SL) algorithms have failed, a malicious data collector possibly resorts to contrastive learning (CL) algorithms to bypass the protection. Through evaluation, we have found that most of the existing methods are unable to achieve both supervised and contrastive unlearnability, which poses risks to data protection. Different from recent methods based on contrastive error minimization, we employ contrastive-like data augmentations in supervised error minimization or maximization frameworks to obtain attacks effective for both SL and CL. Our proposed AUE and AAP attacks achieve state-of-the-art worst-case unlearnability across SL and CL algorithms with less computation consumption, showcasing prospects in real-world applications.