NeurIPS 2024 Papers

In this paper, we analyze the sample and communication complexity of the federated linear stochastic approximation (FedLSA) algorithm. We explicitly quantify the effects of local training with agent heterogeneity. We show that the communication complexity of FedLSA scales polynomially with the inverse of the desired accuracy ϵ. To overcome this, we propose SCAFFLSA a new variant of FedLSA that uses control variates to correct for client drift, and establish its sample and communication complexities. We show that for statistically heterogeneous agents, its communication complexity scales logarithmically with the desired accuracy, similar to Scaffnew. An important finding is that, compared to the existing results for Scaffnew, the sample complexity scales with the inverse of the number of agents, a property referred to as linear speed-up. Achieving this linear speed-up requires completely new theoretical arguments. We apply the proposed method to federated temporal difference learning with linear function approximation and analyze the corresponding complexity improvements.

Molecular learning is pivotal in many real-world applications, such as drug discovery. Supervised learning requires heavy human annotation, which is particularly challenging for molecular data, e.g., the commonly used density functional theory (DFT) is highly computationally expensive. Active learning (AL) automatically queries labels for most informative samples, thereby remarkably alleviating the annotation hurdle. In this paper, we present a principled AL paradigm for molecular learning, where we treat molecules as 3D molecular graphs. Specifically, we propose a new diversity sampling method to eliminate mutual redundancy built on distributions of 3D geometries. We first propose a set of new 3D graph isometries for 3D graph isomorphism analysis. Our method is provably at least as expressive as the Geometric Weisfeiler-Lehman (GWL) test. The moments of the distributions of the associated geometries are then extracted for efficient diversity computing. To ensure our AL paradigm selects samples with maximal uncertainties, we carefully design a Bayesian geometric graph neural network to compute uncertainties specifically for 3D molecular graphs. We pose active sampling as a quadratic programming (QP) problem using the proposed components. Experimental results demonstrate the effectiveness of our AL paradigm, as well as the proposed diversity and uncertainty methods.

Multimodal interleaved datasets featuring free-form interleaved sequences of images and text are crucial for training frontier large multimodal models (LMMs). Despite the rapid progression of open-source LMMs, there remains a pronounced scarcity of large-scale, open-source multimodal interleaved datasets. In response, we introduce MINT-1T, the most extensive and diverse open-source Multimodal INTerleaved dataset to date. MINT-1T comprises of one trillion text tokens and 3.4 billion images, a 10x scale-up from existing open-source datasets. Additionally, we include previously untapped sources such as PDFs and ArXiv papers. As scaling multimodal interleaved datasets requires substantial engineering effort, sharing the data curation process and releasing the dataset greatly benefits the community. Our experiments show that LMMs trained on MINT-1T rival the performance of models trained on the previous leading dataset, OBELICS. We release our data at https://github.com/mlfoundations/MINT-1T.

We introduce SuperClass, a super simple classification method for vision-language pre-training on image-text data. Unlike its contrastive counterpart CLIP who contrast with a text encoder, SuperClass directly utilizes tokenized raw text as supervised classification labels, without the need for additional text filtering or selection. Due to the absence of the text encoding as contrastive target, SuperClass does not require a text encoder and does not need to maintain a large batch size as CLIP does. SuperClass demonstrated superior performance on various downstream tasks, including classic computer vision benchmarks and vision language downstream tasks. We further explored the scaling behavior of SuperClass on model size, training length, or data size, and reported encouraging results and comparisons to CLIP. https://github.com/x-cls/superclass

Multi-task offline reinforcement learning aims to develop a unified policy for diverse tasks without requiring real-time interaction with the environment. Recent work explores sequence modeling, leveraging the scalability of the transformer architecture as a foundation for multi-task learning. Given the variations in task content and complexity, formulating policies becomes a challenging endeavor, requiring careful parameter sharing and adept management of conflicting gradients to extract rich cross-task knowledge from multiple tasks and transfer it to unseen tasks. In this paper, we propose the Decomposed Prompt Decision Transformer (DPDT) that adopts a two-stage paradigm to efficiently learn prompts for unseen tasks in a parameter-efficient manner. We incorporate parameters from pre-trained language models (PLMs) to initialize DPDT, thereby providing rich prior knowledge encoded in language models. During the decomposed prompt tuning phase, we learn both cross-task and task-specific prompts on training tasks to achieve prompt decomposition. In the test time adaptation phase, the cross-task prompt, serving as a good initialization, were further optimized on unseen tasks through test time adaptation, enhancing the model's performance on these tasks. Empirical evaluation on a series of Meta-RL benchmarks demonstrates the superiority of our approach. The project is available at https://github.com/ruthless-man/DPDT.

Stereo matching algorithms that leverage end-to-end convolutional neural networks have recently demonstrated notable advancements in performance. However, a common issue is their susceptibility to domain shifts, hindering their ability in generalizing to diverse, unseen realistic domains. We argue that existing stereo matching networks overlook the importance of extracting semantically and structurally meaningful features. To address this gap, we propose an effective hierarchical object-aware dual-level contrastive learning (HODC) framework for domain generalized stereo matching. Our framework guides the model in extracting features that support semantically and structurally driven matching by segmenting objects at different scales and enhances correspondence between intra- and inter-scale regions from the left feature map to the right using dual-level contrastive loss. HODC can be integrated with existing stereo matching models in the training stage, requiring no modifications to the architecture. Remarkably, using only synthetic datasets for training, HODC achieves state-of-the-art generalization performance with various existing stereo matching network architectures, across multiple realistic datasets.

While large language models (LLMs) such as Llama-2 or GPT-4 have shown impressive zero-shot performance, fine-tuning is still necessary to enhance their performance for customized datasets, domain-specific tasks, or other private needs. However, fine-tuning all parameters of LLMs requires significant hardware resources, which can be impractical for typical users. Therefore, parameter-efficient fine-tuning such as LoRA have emerged, allowing users to fine-tune LLMs without the need for considerable computing resources, with little performance degradation compared to fine-tuning all parameters. Unfortunately, recent studies indicate that fine-tuning can increase the risk to the safety of LLMs, even when data does not contain malicious content. To address this challenge, we propose $\textsf{Safe LoRA}$, a simple one-liner patch to the original LoRA implementation by introducing the projection of LoRA weights from selected layers to the safety-aligned subspace, effectively reducing the safety risks in LLM fine-tuning while maintaining utility. It is worth noting that $\textsf{Safe LoRA}$ is a training-free and data-free approach, as it only requires the knowledge of the weights from the base and aligned LLMs. Our extensive experiments demonstrate that when fine-tuning on purely malicious data, $\textsf{Safe LoRA}$ retains similar safety performance as the original aligned model. Moreover, when the fine-tuning dataset contains a mixture of both benign and malicious data, $\textsf{Safe LoRA}$ mitigates the negative effect made by malicious data while preserving performance on downstream tasks. Our codes are available at https://github.com/IBM/SafeLoRA.

Large multimodal models (LMMs) have proven flexible and generalisable across many tasks and fields. Although they have strong potential to aid scientific research, their capabilities in this domain are not well characterised. A key aspect of scientific research is the ability to understand and interpret figures, which serve as a rich, compressed source of complex information. In this work, we present SciFIBench, a scientific figure interpretation benchmark consisting of 2000 questions split between two tasks across 8 categories. The questions are curated from arXiv paper figures and captions, using adversarial filtering to find hard negatives and human verification for quality control. We evaluate 28 LMMs on SciFIBench, finding it to be a challenging benchmark. Finally, we investigate the alignment and reasoning faithfulness of the LMMs on augmented question sets from our benchmark. We release SciFIBench to encourage progress in this domain.

The visual medium (images and videos) naturally contains a large amount of information redundancy, thereby providing a great opportunity for leveraging efficiency in processing. While Vision Transformer (ViT) based models scale effectively to large data regimes, they fail to capitalize on this inherent redundancy, leading to higher computational costs. Mixture of Experts (MoE) networks demonstrate scalability while maintaining same inference-time costs, but they come with a larger parameter footprint. We present Mixture of Nested Experts (MoNE), which utilizes a nested structure for experts, wherein individual experts fall on an increasing compute-accuracy curve. Given a compute budget, MoNE learns to dynamically choose tokens in a priority order, and thus redundant tokens are processed through cheaper nested experts. Using this framework, we achieve equivalent performance as the baseline models, while reducing inference time compute by over two-fold. We validate our approach on standard image and video datasets - ImageNet-21K, Kinetics400, and Something-Something-v2. We further highlight MoNE's adaptability by showcasing its ability to maintain strong performance across different inference-time compute budgets on videos, using only a single trained model.

A core aim in theoretical and systems neuroscience is to develop models which help us better understand biological intelligence. Such models range broadly in both complexity and biological plausibility. One widely-adopted example is task-optimized recurrent neural networks (RNNs), which have been used to generate hypotheses about how the brain’s neural dynamics may organize to accomplish tasks. However, task-optimized RNNs typically have a fixed weight matrix representing the synaptic connectivity between neurons. From decades of neuroscience research, we know that synaptic weights are constantly changing, controlled in part by chemicals such as neuromodulators. In this work we explore the computational implications of synaptic gain scaling, a form of neuromodulation, using task-optimized low-rank RNNs. In our neuromodulated RNN (NM-RNN) model, a neuromodulatory subnetwork outputs a low-dimensional neuromodulatory signal that dynamically scales the low-rank recurrent weights of an output-generating RNN. In empirical experiments, we find that the structured flexibility in the NM-RNN allows it to both train and generalize with a higher degree of accuracy than low-rank RNNs on a set of canonical tasks. Additionally, via theoretical analyses we show how neuromodulatory gain scaling endows networks with gating mechanisms commonly found in artificial RNNs. We end by analyzing the low-rank dynamics of trained NM-RNNs, to show how task computations are distributed.

We consider the problem of learning an $\varepsilon$-optimal policy in controlled dynamical systems with low-rank latent structure. For this problem, we present LoRa-PI (Low-Rank Policy Iteration), a model-free learning algorithm alternating between policy improvement and policy evaluation steps. In the latter, the algorithm estimates the low-rank matrix corresponding to the (state, action) value function of the current policy using the following two-phase procedure. The entries of the matrix are first sampled uniformly at random to estimate, via a spectral method, the *leverage scores* of its rows and columns. These scores are then used to extract a few important rows and columns whose entries are further sampled. The algorithm exploits these new samples to complete the matrix estimation using a CUR-like method. For this leveraged matrix estimation procedure, we establish entry-wise guarantees that remarkably, do not depend on the coherence of the matrix but only on its spikiness. These guarantees imply that LoRa-PI learns an $\varepsilon$-optimal policy using $\tilde{\cal O}({(S+A)\over \mathrm{poly}(1-\gamma)\varepsilon^2})$ samples where $S$ (resp. $A$) denotes the number of states (resp. actions) and $\gamma$ the discount factor. Our algorithm achieves this order-optimal (in $S$, $A$ and $\varepsilon$) sample complexity under milder conditions than those assumed in previously proposed approaches.

Contrastive Learning (CL) plays a crucial role in molecular representation learning, enabling unsupervised learning from large scale unlabeled molecule datasets. It has inspired various applications in molecular property prediction and drug design. However, existing molecular representation learning methods often introduce potential false positive and false negative pairs through conventional graph augmentations like node masking and subgraph removal. The issue can lead to suboptimal performance when applying standard contrastive learning techniques to molecular datasets. To address the issue of false positive and negative pairs in molecular representation learning, we propose a novel probability-based contrastive learning (CL) framework. Unlike conventional methods, our approach introduces a learnable weight distribution via Bayesian modeling to automatically identify and mitigate false positive and negative pairs. This method is particularly effective because it dynamically adjusts to the data, improving the accuracy of the learned representations. Our model is learned by a stochastic expectation-maximization process, which optimizes the model by iteratively refining the probability estimates of sample weights and updating the model parameters. Experimental results indicate that our method outperforms existing approaches in 13 out of 15 molecular property prediction benchmarks in MoleculeNet dataset and 8 out of 12 benchmarks in the QM9 benchmark, achieving new state-of-the-art results on average.

To foster trust in machine learning models, explanations must be faithful and stable for consistent insights. Existing relevant works rely on the $\ell_p$ distance for stability assessment, which diverges from human perception. Besides, existing adversarial training (AT) associated with intensive computations may lead to an arms race. To address these challenges, we introduce a novel metric to assess the stability of top-$k$ salient features. We introduce R2ET which trains for stable explanation by efficient and effective regularizer, and analyze R2ET by multi-objective optimization to prove numerical and statistical stability of explanations. Moreover, theoretical connections between R2ET and certified robustness justify R2ET's stability in all attacks. Extensive experiments across various data modalities and model architectures show that R2ET achieves superior stability against stealthy attacks, and generalizes effectively across different explanation methods. The code can be found at https://github.com/ccha005/R2ET.

We give a model of how to infer natural language rules by doing experiments. The model integrates Large Language Models (LLMs) with Monte Carlo algorithms for probabilistic inference, interleaving online belief updates with experiment design under information-theoretic criteria. We conduct a human-model comparison on a Zendo-style task, finding that a critical ingredient for modeling the human data is to assume that humans also consider fuzzy, probabilistic rules, in addition to assuming that humans perform approximately-Bayesian belief updates. We also compare with recent algorithms for using LLMs to generate and revise hypotheses, finding that our online inference method yields higher accuracy at recovering the true underlying rule, and provides better support for designing optimal experiments.

Many of the recent breakthroughs in language modeling have resulted from scaling effectively the same model architecture to larger datasets. In this vein, recent work has highlighted performance gains from increasing training dataset size and quality, suggesting a need for novel sources of large-scale datasets. In this work, we introduce BeanCounter, a public dataset consisting of more than 159B tokens extracted from businesses' disclosures. We show that this data is indeed novel: less than 0.1% of BeanCounter appears in Common Crawl-based datasets and it is an order of magnitude larger than datasets relying on similar sources. Given the data's provenance, we hypothesize that BeanCounter is comparatively more factual and less toxic than web-based datasets. Exploring this hypothesis, we find that many demographic identities occur with similar prevalence in BeanCounter but with significantly less toxic context relative to other datasets. To demonstrate the utility of BeanCounter, we evaluate and compare two LLMs continually pre-trained on BeanCounter with their base models. We find an 18-33% reduction in toxic generation and improved performance within the finance domain for the continually pretrained models. Collectively, our work suggests that BeanCounter is a novel source of low-toxicity and high-quality domain-specific data with sufficient scale to train multi-billion parameter LLMs.

Technological advances in medical data collection, such as high-throughput genomic sequencing and digital high-resolution histopathology, have contributed to the rising requirement for multimodal biomedical modelling, specifically for image, tabular and graph data. Most multimodal deep learning approaches use modality-specific architectures that are often trained separately and cannot capture the crucial cross-modal information that motivates the integration of different data sources. This paper presents the **H**ybrid **E**arly-fusion **A**ttention **L**earning **Net**work (HEALNet) – a flexible multimodal fusion architecture, which: a) preserves modality-specific structural information, b) captures the cross-modal interactions and structural information in a shared latent space, c) can effectively handle missing modalities during training and inference, and d) enables intuitive model inspection by learning on the raw data input instead of opaque embeddings. We conduct multimodal survival analysis on Whole Slide Images and Multi-omic data on four cancer datasets from The Cancer Genome Atlas (TCGA). HEALNet achieves state-of-the-art performance compared to other end-to-end trained fusion models, substantially improving over unimodal and multimodal baselines whilst being robust in scenarios with missing modalities. The code is available at https://github.com/konst-int-i/healnet.

We study how to learn $\epsilon$-optimal strategies in zero-sum imperfect information games (IIG) with *trajectory feedback*. In this setting, players update their policies sequentially, based on their observations over a fixed number of episodes denoted by $T$. Most existing procedures suffer from high variance due to the use of importance sampling over sequences of actions. To reduce this variance, we consider a *fixed sampling* approach, where players still update their policies over time, but with observations obtained through a given fixed sampling policy. Our approach is based on an adaptive Online Mirror Descent (OMD) algorithm that applies OMD locally to each information set, using individually decreasing learning rates and a *regularized loss*. We show that this approach guarantees a convergence rate of $\tilde{\mathcal{O}}(T^{-1/2})$ with high probability and has a near-optimal dependence on the game parameters when applied with the best theoretical choices of learning rates and sampling policies. To achieve these results, we generalize the notion of OMD stabilization, allowing for time-varying regularization with convex increments.

Machine learning practitioners often face significant challenges in formally integrating their prior knowledge and beliefs into predictive models, limiting the potential for nuanced and context-aware analyses. Moreover, the expertise needed to integrate this prior knowledge into probabilistic modeling typically limits the application of these models to specialists. Our goal is to build a regression model that can process numerical data and make probabilistic predictions at arbitrary locations, guided by natural language text which describes a user's prior knowledge. Large Language Models (LLMs) provide a useful starting point for designing such a tool since they 1) provide an interface where users can incorporate expert insights in natural language and 2) provide an opportunity for leveraging latent problem-relevant knowledge encoded in LLMs that users may not have themselves. We start by exploring strategies for eliciting explicit, coherent numerical predictive distributions from LLMs. We examine these joint predictive distributions, which we call LLM Processes, over arbitrarily-many quantities in settings such as forecasting, multi-dimensional regression, black-box optimization, and image modeling. We investigate the practical details of prompting to elicit coherent predictive distributions, and demonstrate their effectiveness at regression. Finally, we demonstrate the ability to usefully incorporate text into numerical predictions, improving predictive performance and giving quantitative structure that reflects qualitative descriptions. This lets us begin to explore the rich, grounded hypothesis space that LLMs implicitly encode.

Multi-View Representation Learning (MVRL) aims to learn a unified representation of an object from multi-view data. Deep Canonical Correlation Analysis (DCCA) and its variants share simple formulations and demonstrate state-of-the-art performance. However, with extensive experiments, we observe the issue of model collapse, i.e., the performance of DCCA-based methods will drop drastically when training proceeds. The model collapse issue could significantly hinder the wide adoption of DCCA-based methods because it is challenging to decide when to early stop. To this end, we develop NR-DCCA, which is equipped with a novel noise regularization approach to prevent model collapse. Theoretical analysis shows that the Correlation Invariant Property is the key to preventing model collapse, and our noise regularization forces the neural network to possess such a property. A framework to construct synthetic data with different common and complementary information is also developed to compare MVRL methods comprehensively. The developed NR-DCCA outperforms baselines stably and consistently in both synthetic and real-world datasets, and the proposed noise regularization approach can also be generalized to other DCCA-based methods such as DGCCA.