OpenRaiser/Intern-Atlas huggingface dataset:
Learning Exceptional Subgroups by End-to-End Maximizing KL-Divergence
Venue: Conference ICML 2024
Year: 2024

Finding and describing sub-populations that are exceptional regarding a target property has important applications in many scientific disciplines, from identifying disadvantaged demographic groups in census data to finding conductive molecules within gold nanoparticles. Current approaches to finding such subgroups require pre-discretized predictive variables, do not permit non-trivial target distributions, do not scale to large datasets, and struggle to find diverse results. To address these limitations, we propose Syflow, an end-to-end optimizable approach in which we leverage normalizing flows to model arbitrary target distributions, and introduce a novel neural layer that results in easily interpretable subgroup descriptions. We demonstrate on synthetic and real-world data, including a case study, that Syflow reliably finds highly exceptional subgroups accompanied by insightful descriptions.
A Sparsity Principle for Partially Observable Causal Representation Learning
Venue: Conference ICML 2024
Year: 2024

Causal representation learning aims at identifying high-level causal variables from perceptual data. Most methods assume that all latent causal variables are captured in the high-dimensional observations. We instead consider a partially observed setting, in which each measurement only provides information about a subset of the underlying causal state. Prior work has studied this setting with multiple domains or views, each depending on a fixed subset of latents. Here, we focus on learning from unpaired observations from a dataset with an instance-dependent partial observability pattern. Our main contribution is to establish two identifiability results for this setting: one for linear mixing functions without parametric assumptions on the underlying causal model, and one for piecewise linear mixing functions with Gaussian latent causal variables. Based on these insights, we propose two methods for estimating the underlying causal variables by enforcing sparsity in the inferred representation. Experiments on different simulated datasets and established benchmarks highlight the effectiveness of our approach in recovering the ground-truth latents.
Out-of-Distribution Detection via Deep Multi-Comprehension Ensemble
Venue: Conference ICML 2024
Year: 2024

Recent research underscores the pivotal role of the Out-of-Distribution (OOD) feature representation field scale in determining the efficacy of models in OOD detection. Consequently, the adoption of model ensembles has emerged as a prominent strategy to augment this feature representation field, capitalizing on anticipated model diversity. However, our introduction of novel qualitative and quantitative model ensemble evaluation methods, specifically Loss Basin/Barrier Visualization and the Self-Coupling Index, reveals a critical drawback in existing ensemble methods. We find that these methods incorporate weights that are affine-transformable, exhibiting limited variability and thus failing to achieve the desired diversity in feature representation. To address this limitation, we elevate the dimensions of traditional model ensembles, incorporating various factors such as different weight initializations, data holdout, etc., into distinct supervision tasks. This innovative approach, termed Multi-Comprehension (MC) Ensemble, leverages diverse training tasks to generate distinct comprehensions of the data and labels, thereby extending the feature representation field. Our experimental results demonstrate the superior performance of the MC Ensemble strategy in OOD detection compared to both the naive Deep Ensemble method and a standalone model of comparable size. This underscores the effectiveness of our proposed approach in enhancing the model's capability to detect instances outside its training distribution.
Random Masking Finds Winning Tickets for Parameter Efficient Fine-tuning
Venue: Conference ICML 2024
Year: 2024

Fine-tuning large language models (LLM) can be costly. Parameter-efficient fine-tuning (PEFT) addresses the problems by training a fraction of the parameters, whose success reveals the expressiveness and flexibility of pretrained models. This paper studies the limit of PEFT, by further simplifying its design and reducing the number of trainable parameters beyond standard setups. To this end, we use Random Masking to fine-tune the pretrained model. Despite its simplicity, we show that Random Masking is surprisingly effective: with a larger-than-expected learning rate, Random Masking can match the performance of standard PEFT algorithms such as LoRA on various tasks, using fewer trainable parameters. We provide both empirical and theoretical explorations into the success of Random Masking. We show that masking induces a flatter loss landscape and more distant solutions, which allows for and necessitates large learning rates.
Sparse Inducing Points in Deep Gaussian Processes: Enhancing Modeling with Denoising Diffusion Variational Inference
Venue: Conference ICML 2024
Year: 2024

Deep Gaussian processes (DGPs) provide a robust paradigm for Bayesian deep learning. In DGPs, a set of sparse integration locations called inducing points are selected to approximate the posterior distribution of the model. This is done to reduce computational complexity and improve model efficiency. However, inferring the posterior distribution of inducing points is not straightforward. Traditional variational inference approaches to posterior approximation often lead to significant bias. To address this issue, we propose an alternative method called Denoising Diffusion Variational Inference (DDVI) that uses a denoising diffusion stochastic differential equation (SDE) to generate posterior samples of inducing variables. We rely on score matching methods for denoising diffusion model to approximate score functions with a neural network. Furthermore, by combining classical mathematical theory of SDEs with the minimization of KL divergence between the approximate and true processes, we propose a novel explicit variational lower bound for the marginal likelihood function of DGP. Through experiments on various datasets and comparisons with baseline methods, we empirically demonstrate the effectiveness of DDVI for posterior inference of inducing points for DGP models.
Few-shot Adaptation to Distribution Shifts By Mixing Source and Target Embeddings
Venue: Conference ICML 2024
Year: 2024

Pretrained machine learning models need to be adapted to distribution shifts when deployed in new target environments. When obtaining labeled data from the target distribution is expensive, few-shot adaptation with only a few examples from the target distribution becomes essential. In this work, we propose MixPro, a lightweight and highly data-efficient approach for few-shot adaptation. MixPro first generates a relatively large dataset by mixing (linearly combining) pre-trained embeddings of large source data with those of the few target examples. This process preserves important features of both source and target distributions, while mitigating the specific noise in the small target data. Then, it trains a linear classifier on the mixed embeddings to effectively adapts the model to the target distribution without overfitting the small target data. Theoretically, we demonstrate the advantages of MixPro over previous methods. Our experiments, conducted across various model architectures on 8 datasets featuring different types of distribution shifts, reveal that MixPro can outperform baselines by up to 7\%, with only 2-4 target examples.
OpenMoE: An Early Effort on Open Mixture-of-Experts Language Models
Venue: Conference ICML 2024
Year: 2024

To help the open-source community have a better understanding of Mixture-of-Experts (MoE) based large language models (LLMs), we train and release OpenMoE, a series of fully open-sourced and reproducible decoder-only MoE LLMs, ranging from 650M to 34B parameters and trained on up to over 1T tokens. Our investigation confirms that MoE-based LLMs can offer a more favorable cost-effectiveness trade-off than dense LLMs, highlighting the potential effectiveness for future LLM development. One more important contribution of this study is an in-depth analysis of the routing mechanisms within our OpenMoE models, leading to three significant findings: Context-Independent Specialization, Early Routing Learning, and Drop-towards-the-End. We discovered that routing decisions in MoE models are predominantly based on token IDs, with minimal context relevance. The token-to-expert assignments are determined early in the pre-training phase and remain largely unchanged. This imperfect routing can result in performance degradation, particularly in sequential tasks like multi-turn conversations, where tokens appearing later in a sequence are more likely to be dropped. Finally, we rethink our design based on the above-mentioned observations and analysis. To facilitate future MoE LLM development, we propose potential strategies for mitigating the issues we found and further improving off-the-shelf MoE LLM designs.
Unifying Bayesian Flow Networks and Diffusion Models through Stochastic Differential Equations
Venue: Conference ICML 2024
Year: 2024

Bayesian flow networks (BFNs) iteratively refine the parameters, instead of the samples in diffusion models (DMs), of distributions at various noise levels through Bayesian inference. Owing to its differentiable nature, BFNs are promising in modeling both continuous and discrete data, while simultaneously maintaining fast sampling capabilities. This paper aims to understand and enhance BFNs by connecting them with DMs through stochastic differential equations (SDEs). We identify the linear SDEs corresponding to the noise-addition processes in BFNs, demonstrate that BFN's regression losses are aligned with denoise score matching, and validate the sampler in BFN as a first-order solver for the respective reverse-time SDE. Based on these findings and existing recipes of fast sampling in DMs, we propose specialized solvers for BFNs that markedly surpass the original BFN sampler in terms of sample quality with a limited number of function evaluations (e.g., 10) on both image and text datasets. Notably, our best sampler achieves an increase in speed of 5~20 times for free. Our code is available at https://github.com/ML-GSAI/BFN-Solver.
FairProof : Confidential and Certifiable Fairness for Neural Networks
Venue: Conference ICML 2024
Year: 2024

Machine learning models are increasingly used in societal applications, yet legal and privacy concerns demand that they very often be kept confidential. Consequently, there is a growing distrust about the fairness properties of these models in the minds of consumers, who are often at the receiving end of model predictions. To this end, we propose \name -- a system that uses Zero-Knowledge Proofs (a cryptographic primitive) to publicly verify the fairness of a model, while maintaining confidentiality. We also propose a fairness certification algorithm for fully-connected neural networks which is befitting to ZKPs and is used in this system. We implement \name in Gnark and demonstrate empirically that our system is practically feasible. Code is available at https://github.com/infinite-pursuits/FairProof.
Balancing Similarity and Complementarity for Federated Learning
Venue: Conference ICML 2024
Year: 2024

In mobile and IoT systems, Federated Learning (FL) is increasingly important for effectively using data while maintaining user privacy. One key challenge in FL is managing statistical heterogeneity, such as non-i.i.d. data, arising from numerous clients and diverse data sources. This requires strategic cooperation, often with clients having similar characteristics. However, we are interested in a fundamental question: does achieving optimal cooperation necessarily entail cooperating with the most similar clients? Typically, significant model performance improvements are often realized not by partnering with the most similar models, but through leveraging complementary data. Our theoretical and empirical analyses suggest that optimal cooperation is achieved by enhancing complementarity in feature distribution while restricting the disparity in the correlation between features and targets. Accordingly, we introduce a novel framework, \texttt{FedSaC}, which balances similarity and complementarity in FL cooperation. Our framework aims to approximate an optimal cooperation network for each client by optimizing a weighted sum of model similarity and feature complementarity. The strength of \texttt{FedSaC} lies in its adaptability to various levels of data heterogeneity and multimodal scenarios. Our comprehensive unimodal and multimodal experiments demonstrate that \texttt{FedSaC} markedly surpasses other state-of-the-art FL methods.
Exploring the LLM Journey from Cognition to Expression with Linear Representations
Venue: Conference ICML 2024
Year: 2024

This paper presents an in-depth examination of the evolution and interplay of cognitive and expressive capabilities in large language models (LLMs), with a specific focus on Baichuan-7B and Baichuan-33B, an advanced bilingual (Chinese and English) LLM series. We define and explore the model's cognitive and expressive capabilities through linear representations across three critical phases: Pretraining, Supervised Fine-Tuning (SFT), and Reinforcement Learning from Human Feedback (RLHF). Cognitive capability is defined as the quantity and quality of information conveyed by the neuron output vectors within the network, similar to the neural signal processing in human cognition. Expressive capability is defined as the model's capability to produce word-level output. Our findings unveil a sequential development pattern, where cognitive abilities are largely established during Pretraining, whereas expressive abilities predominantly advance during SFT and RLHF. Statistical analyses confirm a significant correlation between the two capabilities, suggesting that cognitive capacity may limit expressive potential. The paper also explores the theoretical underpinnings of these divergent developmental trajectories and their connection to the LLMs' architectural design. Moreover, we evaluate various optimization-independent strategies, such as few-shot learning and repeated sampling, which bridge the gap between cognitive and expressive capabilities. This research reveals the potential connection between the hidden space and the output space, contributing valuable insights into the interpretability and controllability of their training processes.
Offline Imitation from Observation via Primal Wasserstein State Occupancy Matching
Venue: Conference ICML 2024
Year: 2024

In real-world scenarios, arbitrary interactions with the environment can often be costly, and actions of expert demonstrations are not always available. To reduce the need for both, offline Learning from Observations (LfO) is extensively studied: the agent learns to solve a task given only expert states and task-agnostic non-expert state-action pairs. The state-of-the-art DIstribution Correction Estimation (DICE) methods, as exemplified by SMODICE, minimize the state occupancy divergence between the learner's and empirical expert policies. However, such methods are limited to either $f$-divergences (KL and $chi^2$) or Wasserstein distance with Rubinstein duality, the latter of which constrains the underlying distance metric crucial to the performance of Wasserstein-based solutions. To enable more flexible distance metrics, we propose Primal Wasserstein DICE (PW-DICE). It minimizes the primal Wasserstein distance between the learner and expert state occupancies and leverages a contrastively learned distance metric. Theoretically, our framework is a generalization of SMODICE, and is the first work that unifies $f$-divergence and Wasserstein minimization. Empirically, we find that PW-DICE improves upon several state-of-the-art methods. The code is available at https://github.com/KaiYan289/PW-DICE.
Unlocking the Power of Spatial and Temporal Information in Medical Multimodal Pre-training
Venue: Conference ICML 2024
Year: 2024

Medical vision-language pre-training methods mainly leverage the correspondence between paired medical images and radiological reports. Although multi-view spatial images and temporal sequences of image-report pairs are available in off-the-shelf multi-modal medical datasets, most existing methods have not thoroughly tapped into such extensive supervision signals. In this paper, we introduce the Med-ST framework for fine-grained spatial and temporal modeling to exploit information from multiple spatial views of chest radiographs and temporal historical records. For spatial modeling, Med-ST employs the Mixture of View Expert (MoVE) architecture to integrate different visual features from both frontal and lateral views. To achieve a more comprehensive alignment, Med-ST not only establishes the global alignment between whole images and texts but also introduces modality-weighted local alignment between text tokens and spatial regions of images. For temporal modeling, we propose a novel cross-modal bidirectional cycle consistency objective by forward mapping classification (FMC) and reverse mapping regression (RMR). By perceiving temporal information from simple to complex, Med-ST can learn temporal semantics. Experimental results across four distinct tasks demonstrate the effectiveness of Med-ST, especially in temporal classification tasks. Our code and model are available at https://github.com/SVT-Yang/MedST.
Representation Surgery for Multi-Task Model Merging
Venue: Conference ICML 2024
Year: 2024

Multi-task learning (MTL) compresses the information from multiple tasks into a unified backbone to improve computational efficiency and generalization. Recent work directly merges multiple independently trained models to perform MTL instead of collecting their raw data for joint training, greatly expanding the application scenarios of MTL. However, by visualizing the representation distribution of existing model merging schemes, we find that the merged model often suffers from the dilemma of representation bias. That is, there is a significant discrepancy in the representation distribution between the merged and individual models, resulting in poor performance of merged MTL. In this paper, we propose a representation surgery solution called "Surgery" to reduce representation bias in the merged model. Specifically, Surgery is a lightweight task-specific module that takes the representation of the merged model as input and attempts to output the biases contained in the representation from the merged model. We then designed an unsupervised optimization objective that updates the Surgery module by minimizing the distance between the merged model's representation and the individual model's representation. Extensive experiments demonstrate significant MTL performance improvements when our Surgery module is applied to state-of-the-art (SOTA) model merging schemes.
Do Efficient Transformers Really Save Computation?
Venue: Conference ICML 2024
Year: 2024

As transformer-based language models are trained on increasingly large datasets and with vast numbers of parameters, finding more efficient alternatives to the standard Transformer has become very valuable. While many efficient Transformers and Transformer alternatives have been proposed, none provide theoretical guarantees that they are a suitable replacement for the standard Transformer. This makes it challenging to identify when to use a specific model and what directions to prioritize for further investigation. In this paper, we aim to understand the capabilities and limitations of efficient Transformers, specifically the Sparse Transformer and the Linear Transformer. We focus on their reasoning capability as exhibited by Chain-of-Thought (CoT) prompts and follow previous works to model them as Dynamic Programming (DP) problems. Our results show that while these models are expressive enough to solve general DP tasks, contrary to expectations, they require a model size that scales with the problem size. Nonetheless, we identify a class of DP problems for which these models can be more efficient than the standard Transformer. We confirm our theoretical results through experiments on representative DP tasks, adding to the understanding of efficient Transformers' practical strengths and weaknesses.
A Rate-Distortion View of Uncertainty Quantification
Venue: Conference ICML 2024
Year: 2024

In supervised learning, understanding an input's proximity to the training data can help a model decide whether it has sufficient evidence for reaching a reliable prediction. While powerful probabilistic models such as Gaussian Processes naturally have this property, deep neural networks often lack it. In this paper, we introduce Distance Aware Bottleneck (DAB), i.e., a new method for enriching deep neural networks with this property. Building on prior information bottleneck approaches, our method learns a codebook that stores a compressed representation of all inputs seen during training. The distance of a new example from this codebook can serve as an uncertainty estimate for the example. The resulting model is simple to train and provides deterministic uncertainty estimates by a single forward pass. Finally, our method achieves better out-of-distribution (OOD) detection and misclassification prediction than prior methods, including expensive ensemble methods, deep kernel Gaussian Processes, and approaches based on the standard information bottleneck.
A Dense Reward View on Aligning Text-to-Image Diffusion with Preference
Venue: Conference ICML 2024
Year: 2024

Aligning text-to-image diffusion model (T2I) with preference has been gaining increasing research attention. While prior works exist on directly optimizing T2I by preference data, these methods are developed under the bandit assumption of a latent reward on the entire diffusion reverse chain, while ignoring the sequential nature of the generation process. This may harm the efficacy and efficiency of preference alignment. In this paper, we take on a finer dense reward perspective and derive a tractable alignment objective that emphasizes the initial steps of the T2I reverse chain. In particular, we introduce temporal discounting into DPO-style explicit-reward-free objectives, to break the temporal symmetry therein and suit the T2I generation hierarchy. In experiments on single and multiple prompt generation, our method is competitive with strong relevant baselines, both quantitatively and qualitatively. Further investigations are conducted to illustrate the insight of our approach.
Latent Space Symmetry Discovery
Venue: Conference ICML 2024
Year: 2024

Equivariant neural networks require explicit knowledge of the symmetry group. Automatic symmetry discovery methods aim to relax this constraint and learn invariance and equivariance from data. However, existing symmetry discovery methods are limited to simple linear symmetries and cannot handle the complexity of real-world data. We propose a novel generative model, Latent LieGAN (LaLiGAN), which can discover symmetries of nonlinear group actions. It learns a mapping from the data space to a latent space where the symmetries become linear and simultaneously discovers symmetries in the latent space. Theoretically, we show that our model can express nonlinear symmetries under some conditions about the group action. Experimentally, we demonstrate that our method can accurately discover the intrinsic symmetry in high-dimensional dynamical systems. LaLiGAN also results in a well-structured latent space that is useful for downstream tasks including equation discovery and long-term forecasting.