ICML 2024 论文列表

Graph neural network (GNN) link prediction is increasingly deployed in citation, collaboration, and online social networks to recommend academic literature, collaborators, and friends. While prior research has investigated the dyadic fairness of GNN link prediction, the within-group (e.g., queer women) fairness and "rich get richer" dynamics of link prediction remain underexplored. However, these aspects have significant consequences for degree and power imbalances in networks. In this paper, we shed light on how degree bias in networks affects Graph Convolutional Network (GCN) link prediction. In particular, we theoretically uncover that GCNs with a symmetric normalized graph filter have a within-group preferential attachment bias. We validate our theoretical analysis on real-world citation, collaboration, and online social networks. We further bridge GCN's preferential attachment bias with unfairness in link prediction and propose a new within-group fairness metric. This metric quantifies disparities in link prediction scores within social groups, towards combating the amplification of degree and power disparities. Finally, we propose a simple training-time strategy to alleviate within-group unfairness, and we show that it is effective on citation, social, and credit networks.

Deep learning methods, including deep multiple instance learning methods, have been criticized for their limited ability to incorporate domain knowledge. A reason that knowledge incorporation is challenging in deep learning is that the models usually lack a mapping between their model components and the entities of the domain, making it a non-trivial task to incorporate probabilistic prior information. In this work, we show that such a mapping between domain entities and model components can be defined for a multiple instance learning setting and propose a framework DeeMILIP that encompasses multiple strategies to exploit this mapping for prior knowledge incorporation. We motivate and formalize these strategies from a probabilistic perspective. Experiments on an immune-based diagnostics case show that our proposed strategies allow to learn generalizable models even in settings with weak signals, limited dataset size, and limited compute.

Federated compositional optimization has been actively studied in the past few years. However, existing methods mainly focus on the two-level compositional optimization problem, which cannot be directly applied to the multi-level counterparts. Moreover, the convergence rate of existing federated two-level compositional optimization learning algorithms fails to achieve linear speedup with respect to the number of workers under heterogeneous settings. After identifying the reason for this failure, we developed a novel federated stochastic multi-level compositional optimization algorithm by introducing a novel Jacobian-vector product estimator. This innovation mitigates both the heterogeneity issue and the communication efficiency issue simultaneously. We then theoretically proved that our algorithm can achieve the level-independent and linear speedup convergence rate for nonconvex problems. To our knowledge, this is the first time that a federated learning algorithm can achieve such a favorable convergence rate for multi-level compositional problems. Moreover, experimental results confirm the efficacy of our algorithm.

Cell identity encompasses various semantic aspects of a cell, including cell type, pathway information, disease information, and more, which are essential for biologists to gain insights into its biological characteristics. Understanding cell identity from the transcriptomic data, such as annotating cell types, has become an important task in bioinformatics. As these semantic aspects are determined by human experts, it is impossible for AI models to effectively carry out cell identity understanding tasks without the supervision signals provided by single-cell and label pairs. The single-cell pre-trained language models (PLMs) currently used for this task are trained only on a single modality, transcriptomics data, lack an understanding of cell identity knowledge. As a result, they have to be fine-tuned for downstream tasks and struggle when lacking labeled data with the desired semantic labels. To address this issue, we propose an innovative solution by constructing a unified representation of single-cell data and natural language during the pre-training phase, allowing the model to directly incorporate insights related to cell identity. More specifically, we introduce **LangCell**, the first **Lang**uage-**Cell** pre-training framework. LangCell utilizes texts enriched with cell identity information to gain a profound comprehension of cross-modal knowledge. Results from experiments conducted on different benchmarks show that LangCell is the only single-cell PLM that can work effectively in zero-shot cell identity understanding scenarios, and also significantly outperforms existing models in few-shot and fine-tuning cell identity understanding scenarios.

Existing studies on constrained reinforcement learning (RL) may obtain a well-performing policy in the training environment. However, when deployed in a real environment, it may easily violate constraints that were originally satisfied during training because there might be model mismatch between the training and real environments. To address this challenge, we formulate the problem as constrained RL under model uncertainty, where the goal is to learn a policy that optimizes the reward and at the same time satisfies the constraint under model mismatch. We develop a Robust Constrained Policy Optimization (RCPO) algorithm, which is the first algorithm that applies to large/continuous state space and has theoretical guarantees on worst-case reward improvement and constraint violation at each iteration during the training. We show the effectiveness of our algorithm on a set of RL tasks with constraints.

State-space models (SSMs), such as Mamba (Gu & Dao, 2023), have been proposed as alternatives to Transformer networks in language modeling, incorporating gating, convolutions, and input-dependent token selection to mitigate the quadratic cost of multi-head attention. Although SSMs exhibit competitive performance, their in-context learning (ICL) capabilities, a remarkable emergent property of modern language models that enables task execution without parameter optimization, remain less explored compared to Transformers. In this study, we evaluate the ICL performance of SSMs, focusing on Mamba, against Transformer models across various tasks. Our results show that SSMs perform comparably to Transformers in standard regression ICL tasks, while outperforming them in tasks like sparse parity learning. However, SSMs fall short in tasks involving non-standard retrieval functionality. To address these limitations, we introduce a hybrid model, MambaFormer, that combines Mamba with attention blocks, surpassing individual models in tasks where they struggle independently. Our findings suggest that hybrid architectures offer promising avenues for enhancing ICL in language models.

The implicit bias of gradient-based training algorithms has been considered mostly beneficial as it leads to trained networks that often generalize well. However, Frei et al. (2023) show that such implicit bias can harm adversarial robustness. Specifically, they show that if the data consists of clusters with small inter-cluster correlation, a shallow (two-layer) ReLU network trained by gradient flow generalizes well, but it is not robust to adversarial attacks of small radius. Moreover, this phenomenon occurs despite the existence of a much more robust classifier that can be explicitly constructed from a shallow network. In this paper, we extend recent analyses of neuron alignment to show that a shallow network with a polynomial ReLU activation (pReLU) trained by gradient flow not only generalizes well but is also robust to adversarial attacks. Our results highlight the importance of the interplay between data structure and architecture design in the implicit bias and robustness of trained networks.

In order to enhance the generalization ability towards unseen domains, universal cross-domain image retrieval methods require a training dataset encompassing diverse domains, which is costly to assemble. Given this constraint, we introduce a novel problem of data-free adaptive cross-domain retrieval, eliminating the need for real images during training. Towards this goal, we propose a novel Text-driven Knowledge Integration (TKI) method, which exclusively utilizes a pre-trained vision-language model to implement an ``aggregation after expansion" training strategy. Specifically, we extract diverse implicit domain-specific information through a set of learnable domain word vectors. Subsequently, a domain-agnostic universal projection, equipped with a non-Euclidean multi-layer perceptron, can be optimized using these assorted text descriptions through the text-proxied domain aggregation. Leveraging the cross-modal transferability phenomenon of the shared latent space, we can integrate the trained domain-agnostic universal projection with the pre-trained visual encoder to extract the features of the input image for the following retrieval during testing. Extensive experimental results on several benchmark datasets demonstrate the superiority of our method.

GFlowNets are probabilistic models that sequentially generate compositional structures through a stochastic policy. Among GFlowNets, temperature-conditional GFlowNets can introduce temperature-based controllability for exploration and exploitation. We propose *Logit-scaling GFlowNets* (Logit-GFN), a novel architectural design that greatly accelerates the training of temperature-conditional GFlowNets. It is based on the idea that previously proposed approaches introduced numerical challenges in the deep network training, since different temperatures may give rise to very different gradient profiles as well as magnitudes of the policy's logits. We find that the challenge is greatly reduced if a learned function of the temperature is used to scale the policy's logits directly. Also, using Logit-GFN, GFlowNets can be improved by having better generalization capabilities in offline learning and mode discovery capabilities in online learning, which is empirically verified in various biological and chemical tasks. Our code is available at https://github.com/dbsxodud-11/logit-gfn

Analysis of neurodegenerative diseases on brain connectomes is important in facilitating early diagnosis and predicting its onset. However, investigation of the progressive and irreversible dynamics of these diseases remains underexplored in cross-sectional studies as its diagnostic groups are considered independent. Also, as in many real-world graphs, brain networks exhibit intricate structures with both homophily and heterophily. To address these challenges, we propose Adaptive Graph diffusion network with Temporal regularization (AGT). AGT introduces node-wise convolution to adaptively capture low (i.e., homophily) and high-frequency (i.e., heterophily) characteristics within an optimally tailored range for each node. Moreover, AGT captures sequential variations within progressive diagnostic groups with a novel temporal regularization, considering the relative feature distance between the groups in the latent space. As a result, our proposed model yields interpretable results at both node-level and group-level. The superiority of our method is validated on two neurodegenerative disease benchmarks for graph classification: Alzheimer’s Disease Neuroimaging Initiative (ADNI) and Parkinson’s Progression Markers Initiative (PPMI) datasets.

Selecting high-quality pre-training data is important for creating capable language models, but existing methods rely on simple heuristics. We introduce QuRating, a method for selecting pre-training data that can capture human intuitions about data quality. In this paper, we investigate four qualities - writing style, required expertise, facts & trivia, and educational value - and find that LLMs are able to discern these qualities, especially when making pairwise judgments of texts. We train a QuRater model to learn scalar ratings from pairwise judgments, and use it to annotate a 260B training corpus with quality ratings for each of the four criteria. In our experiments, we select 30B tokens according to the different quality ratings and train 1.3B-parameter language models on the selected data. We find that it is important to balance quality and diversity. When we sample using quality ratings as logits over documents, our models obtain lower perplexity and stronger in-context learning performance than baselines. Our best model is based on educational value and performs similarly to a model trained with uniform sampling for 50% more steps. Beyond data selection, we use the quality ratings to construct a training curriculum which improves performance without changing the training dataset. We extensively analyze the quality ratings and discuss their characteristics, biases, and wider implications.

Machine unlearning, the study of efficiently removing the impact of specific training instances on a model, has garnered increased attention in recent years due to regulatory guidelines such as the Right to be Forgotten. Achieving precise unlearning typically involves fully retraining the model and is computationally infeasible in case of very large models such as Large Language Models (LLMs). To this end, recent work has proposed several algorithms which approximate the removal of training data without retraining the model. These algorithms crucially rely on access to the model parameters in order to update them, an assumption that may not hold in practice due to computational constraints or having only query access to the LLMs. In this work, we propose a new class of unlearning methods for LLMs called ``In-Context Unlearning.'' This method unlearns instances from the model by simply providing specific kinds of inputs in context, without the need to update model parameters. To unlearn specific training instances, we present these instances to the LLMs at inference time along with labels that differ from their ground truth. Our experimental results demonstrate that in-context unlearning performs on par with, or in some cases outperforms other state-of-the-art methods that require access to model parameters, effectively removing the influence of specific instances on the model while preserving test accuracy.

Inspired by the concept of active learning, we propose active inference---a methodology for statistical inference with machine-learning-assisted data collection. Assuming a budget on the number of labels that can be collected, the methodology uses a machine learning model to identify which data points would be most beneficial to label, thus effectively utilizing the budget. It operates on a simple yet powerful intuition: prioritize the collection of labels for data points where the model exhibits uncertainty, and rely on the model's predictions where it is confident. Active inference constructs valid confidence intervals and hypothesis tests while leveraging any black-box machine learning model and handling any data distribution. The key point is that it achieves the same level of accuracy with far fewer samples than existing baselines relying on non-adaptively-collected data. This means that for the same number of collected samples, active inference enables smaller confidence intervals and more powerful tests. We evaluate active inference on datasets from public opinion research, census analysis, and proteomics.

Inverse optimization involves inferring unknown parameters of an optimization problem from known solutions and is widely used in fields such as transportation, power systems, and healthcare. We study the *contextual inverse optimization setting* that utilizes additional contextual information to better predict the unknown problem parameters. We focus on contextual inverse linear programming (CILP) addressing the challenges posed by the non-differentiable nature of LPs. For a linear prediction model, we reduce CILP to a convex feasibility problem allowing the use of standard algorithms such as alternating projections. The resulting algorithm for CILP is equipped with theoretical convergence guarantees without additional assumptions such as degeneracy or interpolation. Next, we reduce CILP to empirical risk minimization (ERM) on a smooth, convex loss that satisfies the Polyak-Lojasiewicz condition. This reduction enables the use of scalable first-order optimization methods to solve large non-convex problems while maintaining theoretical guarantees in the convex setting. Subsequently, we use the reduction to ERM to quantify the generalization performance of the proposed algorithm on previously unseen instances. Finally, we experimentally validate our approach on synthetic and real-world problems and demonstrate improved performance compared to existing methods.

Hybrid models composing mechanistic ODE-based dynamics with flexible and expressive neural network components have grown rapidly in popularity, especially in scientific domains where such ODE-based modeling offers important interpretability and validated causal grounding (e.g., for counterfactual reasoning). The incorporation of mechanistic models also provides inductive bias in standard blackbox modeling approaches, critical when learning from small datasets or partially observed, complex systems. Unfortunately, as the hybrid models become more flexible, the causal grounding provided by the mechanistic model can quickly be lost. We address this problem by leveraging another common source of domain knowledge: *ranking* of treatment effects for a set of interventions, even if the precise treatment effect is unknown. We encode this information in a *causal loss* that we combine with the standard predictive loss to arrive at a *hybrid loss* that biases our learning towards causally valid hybrid models. We demonstrate our ability to achieve a win-win, state-of-the-art predictive performance *and* causal validity, in the challenging task of modeling glucose dynamics post-exercise in individuals with type 1 diabetes.

Obtaining no-regret guarantees for reinforcement learning (RL) in the case of problems with continuous state and/or action spaces is still one of the major open challenges in the field. Recently, a variety of solutions have been proposed, but besides very specific settings, the general problem remains unsolved. In this paper, we introduce a novel structural assumption on the Markov decision processes (MDPs), namely $\nu-$smoothness, that generalizes most of the settings proposed so far (e.g., linear MDPs and Lipschitz MDPs). To face this challenging scenario, we propose two algorithms for regret minimization in $\nu-$smooth MDPs. Both algorithms build upon the idea of constructing an MDP representation through an orthogonal feature map based on Legendre polynomials. The first algorithm, Legendre-Eleanor, archives the no-regret property under weaker assumptions but is computationally inefficient, whereas the second one, Legendre-LSVI, runs in polynomial time, although for a smaller class of problems. After analyzing their regret properties, we compare our results with state-of-the-art ones from RL theory, showing that our algorithms achieve the best guarantees.

The decoder-only Transformer architecture with causal masking and relative position encoding (RPE) has become the de facto choice in language modeling. Despite its exceptional performance across various tasks, we have identified two limitations: First, it prevents all attended tokens from having zero weights during the softmax stage, even if the current embedding has sufficient self-contained information. This compels the model to assign disproportional excessive attention to specific tokens. Second, RPE-based Transformers are not universal approximators due to their limited capacity at encoding absolute positional information, which limits their application in position-critical tasks. In this work, we propose StableMask: a parameter-free method to address both limitations by refining the causal mask. It introduces pseudo-attention values to balance attention distributions and encodes absolute positional information via a progressively decreasing mask ratio. StableMask's effectiveness is validated both theoretically and empirically, showing significant enhancements in language models with parameter sizes ranging from 71M to 1.4B across diverse datasets and encoding methods. We further show that it supports integration with existing optimization techniques, making it easily usable in practical applications.

The development of deep learning architectures is a resource-demanding process, due to a vast design space, long prototyping times, and high compute costs associated with at-scale model training and evaluation. We set out to simplify this process by grounding it in an end-to-end mechanistic architecture design (MAD) pipeline, encompassing small-scale capability unit tests predictive of scaling laws. Through a suite of synthetic token manipulation tasks such as compression and recall, designed to probe capabilities, we identify and test new hybrid architectures constructed from a variety of computational primitives. We experimentally validate the resulting architectures via an extensive compute-optimal and a new state-optimal scaling law analysis, training over 500 language models between 70M to 7B parameters. Surprisingly, we find MAD synthetics to correlate with compute-optimal perplexity, enabling accurate evaluation of new architectures via isolated proxy tasks. The new architectures found via MAD, based on simple ideas such as hybridization and sparsity, outperform state-of-the-art Transformer, convolutional, and recurrent architectures (Transformer++, Hyena, Mamba) in scaling, both at compute-optimal budgets and in overtrained regimes. Overall, these results provide evidence that performance on curated synthetic tasks can be predictive of scaling laws, and that an optimal architecture should leverage specialized layers via a hybrid topology.

When selecting data for training large-scale models, standard practice is to filter for examples that match human notions of data quality. Such filtering yields qualitatively clean datapoints that intuitively should improve model behavior. However, in practice the opposite can often happen: we find that selecting according to similarity with "high quality" data sources may not increase (and can even hurt) performance compared to randomly selecting data. To develop better methods for selecting data, we start by framing dataset selection as an optimization problem that we can directly solve for: given target tasks, a learning algorithm, and candidate data, select the subset that maximizes model performance. This framework thus avoids handpicked notions of data quality, and instead models explicitly how the learning process uses train datapoints to predict on the target tasks. Our resulting method greatly improves language model (LM) performance on both pre-specified tasks and previously unseen tasks. Specifically, choosing target tasks representative of standard LM problems and evaluating on diverse held-out benchmarks, our selected datasets provide a 2x compute multiplier over baseline methods.