mtybilly/Instruct2DS huggingface dataset:
Unchosen Experts Can Contribute Too: Unleashing MoE Models’ Power by Self-Contrast
Authors: Chufan Shi, Cheng Yang, Xinyu Zhu, Jiahao Wang, Taiqiang Wu, Siheng Li, Deng Cai, Yujiu Yang, Yu Meng
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Mixture-of-Experts (MoE) has emerged as a prominent architecture for scaling model size while maintaining computational efficiency. In MoE, each token in the input sequence activates a different subset of experts determined by a routing mechanism. However, the unchosen experts in MoE models do not contribute to the output, potentially leading to underutilization of the model's capacity.In this work, we first conduct exploratory studies to demonstrate that increasing the number of activated experts does not necessarily improve and can even degrade the output quality. Then, we show that output distributions from an MoE model using different routing strategies substantially differ, indicating that different experts do not always act synergistically. Motivated by these findings, we propose Self-Contrast Mixture-of-Experts (SCMoE), a training-free strategy that utilizes unchosen experts in a self-contrast manner during inference. In SCMoE, the next-token probabilities are determined by contrasting the outputs from strong and weak activation using the same MoE model.Our method is conceptually simple and computationally lightweight, as it incurs minimal latency compared to greedy decoding. Experiments on several benchmarks (GSM8K, StrategyQA, MBPP and HumanEval) demonstrate that SCMoE can consistently enhance Mixtral 8x7B’s reasoning capability across various domains. For example, it improves the accuracy on GSM8K from 61.79 to 66.94. Moreover, combining SCMoE with self-consistency yields additional gains, increasing major@20 accuracy from 75.59 to 78.31.
Unitary Convolutions for Learning on Graphs and Groups
Authors: Bobak T. Kiani, Lukas Fesser, Melanie Weber
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Data with geometric structure is ubiquitous in machine learning often arising from fundamental symmetries in a domain, such as permutation-invariance in graphs and translation-invariance in images. Group-convolutional architectures, which encode symmetries as inductive bias, have shown great success in applications, but can suffer from instabilities as their depth increases and often struggle to learn long range dependencies in data. For instance, graph neural networks experience instability due to the convergence of node representations (over-smoothing), which can occur after only a few iterations of message-passing, reducing their effectiveness in downstream tasks. Here, we propose and study unitary group convolutions, which allow for deeper networks that are more stable during training. The main focus of the paper are graph neural networks, where we show that unitary graph convolutions provably avoid over-smoothing. Our experimental results confirm that unitary graph convolutional networks achieve competitive performance on benchmark datasets compared to state-of-the-art graph neural networks. We complement our analysis of the graph domain with the study of general unitary convolutions and analyze their role in enhancing stability in general group convolutional architectures.
Transfer Learning for Diffusion Models
Authors: Yidong Ouyang, Liyan Xie, Hongyuan Zha, Guang Cheng
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Diffusion models, a specific type of generative model, have achieved unprecedented performance in recent years and consistently produce high-quality synthetic samples. A critical prerequisite for their notable success lies in the presence of a substantial number of training samples, which can be impractical in real-world applications due to high collection costs or associated risks. Consequently, various finetuning and regularization approaches have been proposed to transfer knowledge from existing pre-trained models to specific target domains with limited data. This paper introduces the Transfer Guided Diffusion Process (TGDP), a novel approach distinct from conventional finetuning and regularization methods. We prove that the optimal diffusion model for the target domain integrates pre-trained diffusion models on the source domain with additional guidance from a domain classifier. We further extend TGDP to a conditional version for modeling the joint distribution of data and its corresponding labels, together with two additional regularization terms to enhance the model performance. We validate the effectiveness of TGDP on both simulated and real-world datasets.
Reinforcement Learning Guided Semi-Supervised Learning
Authors: Marzi Heidari, Hanping Zhang, Yuhong Guo
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In recent years, semi-supervised learning (SSL) has gained significant attention due to its ability to leverage both labeled and unlabeled data to improve model performance, especially when labeled data is scarce. However, most current SSL methods rely on heuristics or predefined rules for generating pseudo-labels and leveraging unlabeled data. They are limited to exploiting loss functions and regularization methods within the standard norm. In this paper, we propose a novel Reinforcement Learning (RL) Guided SSL method, RLGSSL, that formulates SSL as a one-armed bandit problem and deploys an innovative RL loss based on weighted reward to adaptively guide the learning process of the prediction model. RLGSSL incorporates a carefully designed reward function that balances the use of labeled and unlabeled data to enhance generalization performance. A semi-supervised teacher-student framework is further deployed to increase the learning stability. We demonstrate the effectiveness of RLGSSL through extensive experiments on several benchmark datasets and show that our approach achieves consistent superior performance compared to state-of-the-art SSL methods.
FinCon: A Synthesized LLM Multi-Agent System with Conceptual Verbal Reinforcement for Enhanced Financial Decision Making
Authors: Yangyang Yu, Zhiyuan Yao, Haohang Li, Zhiyang Deng, Yuechen Jiang, Yupeng Cao, Zhi Chen, Jordan W. Suchow, Zhenyu Cui, Rong Liu, Zhaozhuo Xu, Denghui Zhang, Koduvayur Subbalakshmi, Guojun Xiong, Yueru He, Jimin Huang, Dong Li, Qianqian Xie
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Large language models (LLMs) have demonstrated notable potential in conducting complex tasks and are increasingly utilized in various financial applications. However, high-quality sequential financial investment decision-making remains challenging. These tasks require multiple interactions with a volatile environment for every decision, demanding sufficient intelligence to maximize returns and manage risks. Although LLMs have been used to develop agent systems that surpass human teams and yield impressive investment returns, opportunities to enhance multi-source information synthesis and optimize decision-making outcomes through timely experience refinement remain unexplored. Here, we introduce FinCon, an LLM-based multi-agent framework tailored for diverse financial tasks. Inspired by effective real-world investment firm organizational structures, FinCon utilizes a manager-analyst communication hierarchy. This structure allows for synchronized cross-functional agent collaboration towards unified goals through natural language interactions and equips each agent with greater memory capacity than humans. Additionally, a risk-control component in FinCon enhances decision quality by episodically initiating a self-critiquing mechanism to update systematic investment beliefs. The conceptualized beliefs serve as verbal reinforcement for the future agent’s behavior and can be selectively propagated to the appropriate node that requires knowledge updates. This feature significantly improves performance while reducing unnecessary peer-to-peer communication costs. Moreover, FinCon demonstrates strong generalization capabilities in various financial tasks, including stock trading and portfolio management.
Towards Effective Planning Strategies for Dynamic Opinion Networks
Authors: Bharath Muppasani, Protik Nag, Vignesh Narayanan, Biplav Srivastava, Michael N. Huhns
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: In this study, we investigate the under-explored intervention planning aimed at disseminating accurate information within dynamic opinion networks by leveraging learning strategies. Intervention planning involves identifying key nodes (search) and exerting control (e.g., disseminating accurate/official information through the nodes) to mitigate the influence of misinformation. However, as the network size increases, the problem becomes computationally intractable. To address this, we first introduce a ranking algorithm to identify key nodes for disseminating accurate information, which facilitates the training of neural network (NN) classifiers that provide generalized solutions for the search and planning problems. Second, we mitigate the complexity of label generation—which becomes challenging as the network grows—by developing a reinforcement learning (RL)-based centralized dynamic planning framework. We analyze these NN-based planners for opinion networks governed by two dynamic propagation models. Each model incorporates both binary and continuous opinion and trust representations. Our experimental results demonstrate that the ranking algorithm-based classifiers provide plans that enhance infection rate control, especially with increased action budgets for small networks. Further, we observe that the reward strategies focusing on key metrics, such as the number of susceptible nodes and infection rates, outperform those prioritizing faster blocking strategies. Additionally, our findings reveal that graph convolutional network (GCN)-based planners facilitate scalable centralized plans that achieve lower infection rates (higher control) across various network configurations (e.g., Watts-Strogatz topology, varying action budgets, varying initial infected nodes, and varying degree of infected nodes).
The Fragility of Fairness: Causal Sensitivity Analysis for Fair Machine Learning
Authors: Jake Fawkes, Nic Fishman, Mel Andrews, Zachary C. Lipton
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Fairness metrics are a core tool in the fair machine learning literature (FairML),used to determine that ML models are, in some sense, “fair.” Real-world data,however, are typically plagued by various measurement biases and other violatedassumptions, which can render fairness assessments meaningless. We adapt toolsfrom causal sensitivity analysis to the FairML context, providing a general frame-work which (1) accommodates effectively any combination of fairness metric andbias that can be posed in the “oblivious setting”; (2) allows researchers to inves-tigate combinations of biases, resulting in non-linear sensitivity; and (3) enablesflexible encoding of domain-specific constraints and assumptions. Employing thisframework, we analyze the sensitivity of the most common parity metrics under 3varieties of classifier across 14 canonical fairness datasets. Our analysis reveals thestriking fragility of fairness assessments to even minor dataset biases. We show thatcausal sensitivity analysis provides a powerful and necessary toolkit for gaugingthe informativeness of parity metric evaluations. Our repository is \href{https://github.com/Jakefawkes/fragile_fair}{available here}.
Object segmentation from common fate: Motion energy processing enables human-like zero-shot generalization to random dot stimuli
Authors: Matthias Tangemann, Matthias Kümmerer, Matthias Bethge
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Humans excel at detecting and segmenting moving objects according to the {\it Gestalt} principle of “common fate”. Remarkably, previous works have shown that human perception generalizes this principle in a zero-shot fashion to unseen textures or random dots. In this work, we seek to better understand the computational basis for this capability by evaluating a broad range of optical flow models and a neuroscience inspired motion energy model for zero-shot figure-ground segmentation of random dot stimuli. Specifically, we use the extensively validated motion energy model proposed by Simoncelli and Heeger in 1998 which is fitted to neural recordings in cortex area MT. We find that a cross section of 40 deep optical flow models trained on different datasets struggle to estimate motion patterns in random dot videos, resulting in poor figure-ground segmentation performance. Conversely, the neuroscience-inspired model significantly outperforms all optical flow models on this task. For a direct comparison to human perception, we conduct a psychophysical study using a shape identification task as a proxy to measure human segmentation performance. All state-of-the-art optical flow models fall short of human performance, but only the motion energy model matches human capability. This neuroscience-inspired model successfully addresses the lack of human-like zero-shot generalization to random dot stimuli in current computer vision models, and thus establishes a compelling link between the Gestalt psychology of human object perception and cortical motion processing in the brain.Code, models and datasets are available at https://github.com/mtangemann/motionenergysegmentation
Understanding Multi-Granularity for Open-Vocabulary Part Segmentation
Authors: Jiho Choi, Seonho Lee, Seungho Lee, Minhyun Lee, Hyunjung Shim
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Open-vocabulary part segmentation (OVPS) is an emerging research area focused on segmenting fine-grained entities using diverse and previously unseen vocabularies.Our study highlights the inherent complexities of part segmentation due to intricate boundaries and diverse granularity, reflecting the knowledge-based nature of part identification.To address these challenges, we propose PartCLIPSeg, a novel framework utilizing generalized parts and object-level contexts to mitigate the lack of generalization in fine-grained parts.PartCLIPSeg integrates competitive part relationships and attention control, alleviating ambiguous boundaries and underrepresented parts.Experimental results demonstrate that PartCLIPSeg outperforms existing state-of-the-art OVPS methods, offering refined segmentation and an advanced understanding of part relationships within images.Through extensive experiments, our model demonstrated a significant improvement over the state-of-the-art models on the Pascal-Part-116, ADE20K-Part-234, and PartImageNet datasets.
Diffusion Imitation from Observation
Authors: Bo-Ruei Huang, Chun-Kai Yang, Chun-Mao Lai, Dai-Jie Wu, Shao-Hua Sun
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Learning from Observation (LfO) aims to imitate experts by learning from state-only demonstrations without requiring action labels. Existing adversarial imitation learning approaches learn a generator agent policy to produce state transitions that are indistinguishable to a discriminator that learns to classify agent and expert state transitions. Despite its simplicity in formulation, these methods are often sensitive to hyperparameters and brittle to train. Motivated by the recent success of diffusion models in generative modeling, we propose to integrate a diffusion model into the adversarial imitation learning from observation framework. Specifically, we employ a diffusion model to capture expert and agent transitions by generating the next state, given the current state. Then, we reformulate the learning objective to train the diffusion model as a binary classifier and use it to provide ``realness'' rewards for policy learning. Our proposed framework, Diffusion Imitation from Observation (DIFO), demonstrates superior performance in various continuous control domains, including navigation, locomotion, manipulation, and games.
Generative Modelling of Structurally Constrained Graphs
Authors: Manuel Madeira, Clément Vignac, Dorina Thanou, Pascal Frossard
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Graph diffusion models have emerged as state-of-the-art techniques in graph generation; yet, integrating domain knowledge into these models remains challenging. Domain knowledge is particularly important in real-world scenarios, where invalid generated graphs hinder deployment in practical applications.Unconstrained and conditioned graph diffusion models fail to guarantee such domain-specific structural properties. We present ConStruct, a novel framework that enables graph diffusion models to incorporate hard constraints on specific properties, such as planarity or acyclicity.Our approach ensures that the sampled graphs remain within the domain of graphs that satisfy the specified property throughout the entire trajectory in both the forward and reverse processes. This is achieved by introducing an edge-absorbing noise model and a new projector operator.ConStruct demonstrates versatility across several structural and edge-deletion invariant constraints and achieves state-of-the-art performance for both synthetic benchmarks and attributed real-world datasets. For example, by incorporating planarity constraints in digital pathology graph datasets, the proposed method outperforms existing baselines, improving data validity by up to 71.1 percentage points.
Efficient Discrepancy Testing for Learning with Distribution Shift
Authors: Gautam Chandrasekaran, Adam R. Klivans, Vasilis Kontonis, Konstantinos Stavropoulos, Arsen Vasilyan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: A fundamental notion of distance between train and test distributions from the field of domain adaptation is discrepancy distance. While in general hard to compute, here we provide the first set of provably efficient algorithms for testing localized discrepancy distance, where discrepancy is computed with respect to a fixed output classifier.  These results imply a broad set of new, efficient learning algorithms in the recently introduced model of Testable Learning with Distribution Shift (TDS learning) due to Klivans et al. (2023).Our approach generalizes and improves all prior work on TDS learning: (1) we obtain universal learners that succeed simultaneously for large classes of test distributions, (2) achieve near-optimal error rates, and (3) give exponential improvements for constant depth circuits. Our methods further extend to semi-parametric settings and imply the first positive results for low-dimensional convex sets. Additionally, we separate learning and testing phases and obtain algorithms that run in fully polynomial time at test time.
EAGLE: Efficient Adaptive Geometry-based Learning in Cross-view Understanding
Authors: Thanh-Dat Truong, Utsav Prabhu, Dongyi Wang, Bhiksha Raj, Susan Gauch, Jeyamkondan Subbiah, Khoa Luu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Unsupervised Domain Adaptation has been an efficient approach to transferring the semantic segmentation model across data distributions. Meanwhile, the recent Open-vocabulary Semantic Scene understanding based on large-scale vision language models is effective in open-set settings because it can learn diverse concepts and categories. However, these prior methods fail to generalize across different camera views due to the lack of cross-view geometric modeling. At present, there are limited studies analyzing cross-view learning. To address this problem, we introduce a novel Unsupervised Cross-view Adaptation Learning approach to modeling the geometric structural change across views in Semantic Scene Understanding. First, we introduce a novel Cross-view Geometric Constraint on Unpaired Data to model structural changes in images and segmentation masks across cameras. Second, we present a new Geodesic Flow-based Correlation Metric to efficiently measure the geometric structural changes across camera views. Third, we introduce a novel view-condition prompting mechanism to enhance the view-information modeling of the open-vocabulary segmentation network in cross-view adaptation learning. The experiments on different cross-view adaptation benchmarks have shown the effectiveness of our approach in cross-view modeling, demonstrating that we achieve State-of-the-Art (SOTA) performance compared to prior unsupervised domain adaptation and open-vocabulary semantic segmentation methods.
Interpreting the Weight Space of Customized Diffusion Models
Authors: Amil Dravid, Yossi Gandelsman, Kuan-Chieh Wang, Rameen Abdal, Gordon Wetzstein, Alexei A. Efros, Kfir Aberman
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We investigate the space of weights spanned by a large collection of customized diffusion models. We populate this space by creating a dataset of over 60,000 models, each of which is a base model fine-tuned to insert a different person's visual identity. We model the underlying manifold of these weights as a subspace, which we term $\textit{weights2weights}$. We demonstrate three immediate applications of this space that result in new diffusion models -- sampling, editing, and inversion. First, sampling a set of weights from this space results in a new model encoding a novel identity. Next, we find linear directions in this space corresponding to semantic edits of the identity (e.g., adding a beard), resulting in a new model with the original identity edited. Finally, we show that inverting a single image into this space encodes a realistic identity into a model, even if the input image is out of distribution (e.g., a painting). We further find that these linear properties of the diffusion model weight space extend to other visual concepts. Our results indicate that the weight space of fine-tuned diffusion models can behave as an interpretable $\textit{meta}$-latent space producing new models.
ActionAtlas: A VideoQA Benchmark for Domain-specialized Action Recognition
Authors: Mohammadreza Salehi, Jae Sung Park, Tanush Yadav, Aditya Kusupati, Ranjay Krishna, Yejin Choi, Hannaneh Hajishirzi, Ali Farhadi
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Our world is full of varied actions and moves in specialized fields that we, as humans, seek to identify and learn about. To evaluate the effectiveness of multi-modal models in helping us recognize such fine-grained actions, we introduce ActionAtlas, a video question answering (VideoQA) benchmark on fine-grained action recognition with short videos across various sports. ActionAtlas contains 554 videos spanning 284 actions across 42 sports with 1161 actions as total potential choices. Unlike most existing action recognition benchmarks that focus on simplistic actions, often identifiable from a single frame, ActionAtlas focuses on intricate movements and tests the models' ability to discern subtle differences. Additionally, each video in ActionAtlas also includes a question, which helps to more accurately pinpoint the action's performer in scenarios where multiple individuals are involved in different activities. We evaluate proprietary and open models on this benchmark and show that the state-of-the-art models only perform at most 48.73% accurately where random chance is 20%. Furthermore, our results show that a high frame sampling rate is essential for recognizing actions in ActionAtlas, a feature that current top proprietary models like Gemini lack in their default settings.
Task-oriented Time Series Imputation Evaluation via Generalized Representers
Authors: Zhixian Wang, Linxiao Yang, Liang Sun, Qingsong Wen, Yi Wang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Time series analysis is widely used in many fields such as power energy, economics, and transportation, including different tasks such as forecasting, anomaly detection, classification, etc. Missing values are widely observed in these tasks, and often leading to unpredictable negative effects on existing methods, hindering their further application. In response to this situation, existing time series imputation methods mainly focus on restoring sequences based on their data characteristics, while ignoring the performance of the restored sequences in downstream tasks. Considering different requirements of downstream tasks (e.g., forecasting), this paper proposes an efficient downstream task-oriented time series imputation evaluation approach. By combining time series imputation with neural network models used for downstream tasks, the gain of different imputation strategies on downstream tasks is estimated without retraining, and the most favorable imputation value for downstream tasks is given by combining different imputation strategies according to the estimated gain.
Linguistic Collapse: Neural Collapse in (Large) Language Models
Authors: Robert Wu, Vardan Papyan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Neural collapse ($\mathcal{NC}$) is a phenomenon observed in classification tasks where top-layer representations collapse into their class means, which become equinorm, equiangular and aligned with the classifiers.These behaviors -- associated with generalization and robustness -- would manifest under specific conditions: models are trained towards zero loss, with noise-free labels belonging to balanced classes, which do not outnumber the model's hidden dimension.Recent studies have explored $\mathcal{NC}$ in the absence of one or more of these conditions to extend and capitalize on the associated benefits of ideal geometries.Language modeling presents a curious frontier, as \textit{training by token prediction} constitutes a classification task where none of the conditions exist: the vocabulary is imbalanced and exceeds the embedding dimension; different tokens might correspond to similar contextual embeddings; and large language models (LLMs) in particular are typically only trained for a few epochs.This paper empirically investigates the impact of scaling the architectures and training of causal language models (CLMs) on their progression towards $\mathcal{NC}$.We find that $\mathcal{NC}$ properties that develop with scale (and regularization) are linked to generalization.Moreover, there is evidence of some relationship between $\mathcal{NC}$ and generalization independent of scale.Our work thereby underscores the generality of $\mathcal{NC}$ as it extends to the novel and more challenging setting of language modeling.Downstream, we seek to inspire further research on the phenomenon to deepen our understanding of LLMs -- and neural networks at large -- and improve existing architectures based on $\mathcal{NC}$-related properties. Our code is hosted on GitHub: (https://github.com/rhubarbwu/linguistic-collapse).
Mixture of Scales: Memory-Efficient Token-Adaptive Binarization for Large Language Models
Authors: Dongwon Jo, Taesu Kim, Yulhwa Kim, Jae-Joon Kim
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Binarization, which converts weight parameters to binary values, has emerged as an effective strategy to reduce the size of large language models (LLMs). However, typical binarization techniques significantly diminish linguistic effectiveness of LLMs.To address this issue, we introduce a novel binarization technique called Mixture of Scales (BinaryMoS). Unlike conventional methods, BinaryMoS employs multiple scaling experts for binary weights, dynamically merging these experts for each token to adaptively generate scaling factors. This token-adaptive approach boosts the representational power of binarized LLMs by enabling contextual adjustments to the values of binary weights. Moreover, because this adaptive process only involves the scaling factors rather than the entire weight matrix, BinaryMoS maintains compression efficiency similar to traditional static binarization methods. Our experimental results reveal that BinaryMoS surpasses conventional binarization techniques in various natural language processing tasks and even outperforms 2-bit quantization methods, all while maintaining similar model size to static binarization techniques.
Confusion-Resistant Federated Learning via Diffusion-Based Data Harmonization on Non-IID Data
Authors: Xiaohong Chen, Canran Xiao, Yongmei Liu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Federated learning has become a pivotal distributed learning paradigm, involving collaborative model updates across multiple nodes with private data. However, handling non-i.i.d. (not identically and independently distributed) data and ensuring model consistency across heterogeneous environments present significant challenges. These challenges often lead to model performance degradation and increased difficulty in achieving effective communication among participant models. In this work, we propose Confusion-Resistant Federated Learning via Consistent Diffusion (CRFed), a novel framework designed to address these issues. Our approach introduces a new diffusion-based data harmonization mechanism that includes data augmentation, noise injection, and iterative denoising to ensure consistent model updates across non-i.i.d. data distributions. This mechanism aims to reduce data distribution disparities among participating nodes, enhancing the coordination and consistency of model updates. Moreover, we design a confusion-resistant strategy leveraging an indicator function and adaptive learning rate adjustment to mitigate the adverse effects of data heterogeneity and model inconsistency. Specifically, we calculate importance sampling weights based on the optimal sampling probability, which guides the selection of clients and the sampling of their data, ensuring that model updates are robust and aligned across different nodes. Extensive experiments on benchmark datasets, including MNIST, FashionMNIST, CIFAR-10, CIFAR-100, and NIPD, demonstrate the effectiveness of CRFed in improving accuracy, convergence speed, and overall robustness in federated learning scenarios with severe data heterogeneity.
Transformers on Markov data: Constant depth suffices
Authors: Nived Rajaraman, Marco Bondaschi, Kannan Ramchandran, Michael Gastpar, Ashok Vardhan Makkuva
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Attention-based transformers have been remarkably successful at modeling generative processes across various domains and modalities. In this paper, we study the behavior of transformers on data drawn from $k^{\text{th}}$-order Markov processes, where the conditional distribution of the next symbol in a sequence depends on the previous $k$ symbols observed. We observe a surprising phenomenon empirically which contradicts previous findings: when trained for sufficiently long, a transformer with a fixed depth and $1$ head per layer is able to achieve low test loss on sequences drawn from $k^{\text{th}}$-order Markov sources, even as $k$ grows. Furthermore, this low test loss is achieved by the transformer’s ability to represent and learn the in-context conditional empirical distribution. On the theoretical side, we prove that a transformer with $O(\log_2(k))$ layers can represent the in-context conditional empirical distribution by composing induction heads to track the previous $k$ symbols in the sequence. Surprisingly, with the addition of layer normalization, we show that a transformer with a constant number of layers can represent the in-context conditional empirical distribution, concurring with our empirical observations. This result provides more insight into the benefit of soft-attention and non-linearities in the transformer architecture.
ProTransformer: Robustify Transformers via Plug-and-Play Paradigm
Authors: Zhichao Hou, Weizhi Gao, Yuchen Shen, Feiyi Wang, Xiaorui Liu
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Transformer-based architectures have dominated various areas of machine learning in recent years. In this paper, we introduce a novel robust attention mechanism designed to enhance the resilience of transformer-based architectures. Crucially, this technique can be integrated into existing transformers as a plug-and-play layer, improving their robustness without the need for additional training or fine-tuning. Through comprehensive experiments and ablation studies, we demonstrate that our ProTransformer significantly enhances the robustness of transformer models across a variety of prediction tasks, attack mechanisms, backbone architectures, and data domains. Notably, without further fine-tuning, the ProTransformer consistently improves the performance of vanilla transformers by 19.5\%, 28.3\%, 16.1\%, and 11.4\% for BERT, ALBERT, DistilBERT, and RoBERTa, respectively, under the classical TextFooler attack. Furthermore, ProTransformer shows promising resilience in large language models (LLMs) against prompting-based attacks, improving the performance of T5 and LLaMA by 24.8\% and 17.8\%, respectively, and enhancing Vicuna by an average of 10.4\% against the Jailbreaking attack. Beyond the language domain, ProTransformer also demonstrates outstanding robustness in both vision and graph domains.
Benchmarking Complex Instruction-Following with Multiple Constraints Composition
Authors: Bosi Wen, Pei Ke, Xiaotao Gu, Lindong Wu, Hao Huang, Jinfeng Zhou, Wenchuang Li, Binxin Hu, Wendy Gao, Jiaxin Xu, Yiming Liu, Jie Tang, Hongning Wang, Minlie Huang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Datasets and Benchmarks Track), 2024

Abstract: Instruction following is one of the fundamental capabilities of large language models (LLMs). As the ability of LLMs is constantly improving, they have been increasingly applied to deal with complex human instructions in real-world scenarios. Therefore, how to evaluate the ability of complex instruction-following of LLMs has become a critical research problem. Existing benchmarks mainly focus on modeling different types of constraints in human instructions while neglecting the composition of different constraints, which is an indispensable constituent in complex instructions. To this end, we propose ComplexBench, a benchmark for comprehensively evaluating the ability of LLMs to follow complex instructions composed of multiple constraints. We propose a hierarchical taxonomy for complex instructions, including 4 constraint types, 19 constraint dimensions, and 4 composition types, and manually collect a high-quality dataset accordingly. To make the evaluation reliable, we augment LLM-based evaluators with rules to effectively verify whether generated texts can satisfy each constraint and composition. Furthermore, we obtain the final evaluation score based on the dependency structure determined by different composition types. ComplexBench identifies significant deficiencies in existing LLMs when dealing with complex instructions with multiple constraints composition.
Token Merging for Training-Free Semantic Binding in Text-to-Image Synthesis
Authors: Taihang Hu, Linxuan Li, Joost van de Weijer, Hongcheng Gao, Fahad Shahbaz Khan, Jian Yang, Ming-Ming Cheng, Kai Wang, Yaxing Wang
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Although text-to-image (T2I) models exhibit remarkable generation capabilities,they frequently fail to accurately bind semantically related objects or attributesin the input prompts; a challenge termed semantic binding. Previous approacheseither involve intensive fine-tuning of the entire T2I model or require users orlarge language models to specify generation layouts, adding complexity. In thispaper, we define semantic binding as the task of associating a given object with itsattribute, termed attribute binding, or linking it to other related sub-objects, referredto as object binding. We introduce a novel method called Token Merging (ToMe),which enhances semantic binding by aggregating relevant tokens into a singlecomposite token. This ensures that the object, its attributes and sub-objects all sharethe same cross-attention map. Additionally, to address potential confusion amongmain objects with complex textual prompts, we propose end token substitution asa complementary strategy. To further refine our approach in the initial stages ofT2I generation, where layouts are determined, we incorporate two auxiliary losses,an entropy loss and a semantic binding loss, to iteratively update the compositetoken to improve the generation integrity. We conducted extensive experiments tovalidate the effectiveness of ToMe, comparing it against various existing methodson the T2I-CompBench and our proposed GPT-4o object binding benchmark. Ourmethod is particularly effective in complex scenarios that involve multiple objectsand attributes, which previous methods often fail to address. The code will be publicly available at https://github.com/hutaihang/ToMe
Learning Complete Protein Representation by Dynamically Coupling of Sequence and Structure
Authors: Bozhen Hu, Cheng Tan, Jun Xia, Yue Liu, Lirong Wu, Jiangbin Zheng, Yongjie Xu, Yufei Huang, Stan Z. Li
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Learning effective representations is imperative for comprehending proteins and deciphering their biological functions. Recent strides in language models and graph neural networks have empowered protein models to harness primary or tertiary structure information for representation learning. Nevertheless, the absence of practical methodologies to appropriately model intricate inter-dependencies between protein sequences and structures has resulted in embeddings that exhibit low performance on tasks such as protein function prediction. In this study, we introduce CoupleNet, a novel framework designed to interlink protein sequences and structures to derive informative protein representations. CoupleNet integrates multiple levels and scales of features in proteins, encompassing residue identities and positions for sequences, as well as geometric representations for tertiary structures from both local and global perspectives. A two-type dynamic graph is constructed to capture adjacent and distant sequential features and structural geometries, achieving completeness at the amino acid and backbone levels. Additionally, convolutions are executed on nodes and edges simultaneously to generate comprehensive protein embeddings. Experimental results on benchmark datasets showcase that CoupleNet outperforms state-of-the-art methods, exhibiting particularly superior performance in low-sequence similarities scenarios,  adeptly identifying infrequently encountered functions and effectively capturing remote homology relationships in proteins.
Graph Classification via Reference Distribution Learning: Theory and Practice
Authors: Zixiao Wang, Jicong Fan
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Graph classification is a challenging problem owing to the difficulty in quantifying the similarity between graphs or representing graphs as vectors, though there have been a few methods using graph kernels or graph neural networks (GNNs). Graph kernels often suffer from computational costs and manual feature engineering, while GNNs commonly utilize global pooling operations, risking the loss of structural or semantic information. This work introduces Graph Reference Distribution Learning (GRDL), an efficient and accurate graph classification method. GRDL treats each graph's latent node embeddings given by GNN layers as a discrete distribution, enabling direct classification without global pooling, based on maximum mean discrepancy to adaptively learned reference distributions. To fully understand this new model (the existing theories do not apply) and guide its configuration (e.g., network architecture, references' sizes, number, and regularization) for practical use, we derive generalization error bounds for GRDL and verify them numerically. More importantly, our theoretical and numerical results both show that GRDL has a stronger generalization ability than GNNs with global pooling operations. Experiments on moderate-scale and large-scale graph datasets show the superiority of GRDL over the state-of-the-art, emphasizing its remarkable efficiency, being at least 10 times faster than leading competitors in both training and inference stages.
Diffusion Twigs with Loop Guidance for Conditional Graph Generation
Authors: Giangiacomo Mercatali, Yogesh Verma, Andre Freitas, Vikas Garg
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We introduce a novel score-based diffusion framework named  Twigs that incorporates multiple co-evolving flows for enriching conditional generation tasks. Specifically, a central or trunk diffusion process is associated with a primary variable (e.g., graph structure), and additional offshoot or  stem processes are dedicated to dependent variables (e.g., graph properties or labels). A new strategy, which we call loop guidance, effectively orchestrates the flow of information between the trunk and the stem processes during sampling. This approach allows us to uncover intricate interactions and dependencies, and unlock new generative capabilities. We provide extensive experiments to demonstrate strong performance gains of the proposed method over contemporary baselines in the context of conditional graph generation, underscoring the potential of Twigs in challenging generative tasks such as inverse molecular design and molecular optimization. Code is available at https://github.com/Aalto-QuML/Diffusion_twigs.
Partial Transportability for Domain Generalization
Authors: Kasra Jalaldoust, Alexis Bellot, Elias Bareinboim
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: A fundamental task in AI is providing performance guarantees for predictions made in unseen domains. In practice, there can be substantial uncertainty about the distribution of new data, and corresponding variability in the performance of existing predictors. Building on the theory of partial identification and transportability, this paper introduces new results for bounding the value of a functional of the target distribution, such as the generalization error of a classifiers, given data from source domains and assumptions about the data generating mechanisms, encoded in causal diagrams. Our contribution is to provide the first general estimation technique for transportability problems, adapting existing parameterization schemes such Neural Causal Models to encode the structural constraints necessary for cross-population inference. We demonstrate the expressiveness and consistency of this procedure and further propose a gradient-based optimization scheme for making scalable inferences in practice. Our results are corroborated with experiments.
Learning the Infinitesimal Generator of Stochastic Diffusion Processes
Authors: Vladimir R. Kostic, Karim Lounici, Hélène Halconruy, Timothée Devergne, Massimiliano Pontil
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We address data-driven learning of the infinitesimal generator of stochastic diffusion processes, essential for understanding numerical simulations of natural and physical systems. The unbounded nature of the generator poses significant challenges, rendering conventional analysis techniques for Hilbert-Schmidt operators ineffective. To overcome this, we introduce a novel framework based on the energy functional for these stochastic processes. Our approach integrates physical priors through an energy-based risk metric in both full and partial knowledge settings. We evaluate the statistical performance of a reduced-rank estimator in reproducing kernel Hilbert spaces (RKHS) in the partial knowledge setting. Notably, our approach provides learning bounds independent of the state space dimension and ensures non-spurious spectral estimation. Additionally, we elucidate how the distortion between the intrinsic energy-induced metric of the stochastic diffusion and the RKHS metric used for generator estimation impacts the spectral learning bounds.
FNP: Fourier Neural Processes for Arbitrary-Resolution Data Assimilation
Authors: Kun Chen, Peng Ye, Hao Chen, Kang Chen, Tao Han, Wanli Ouyang, Tao Chen, Lei Bai
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: Data assimilation is a vital component in modern global medium-range weather forecasting systems to obtain the best estimation of the atmospheric state by combining the short-term forecast and observations. Recently, AI-based data assimilation approaches have attracted increasing attention for their significant advantages over traditional techniques in terms of computational consumption. However, existing AI-based data assimilation methods can only handle observations with a specific resolution, lacking the compatibility and generalization ability to assimilate observations with other resolutions. Considering that complex real-world observations often have different resolutions, we propose the Fourier Neural Processes (FNP) for arbitrary-resolution data assimilation in this paper. Leveraging the efficiency of the designed modules and flexible structure of neural processes, FNP achieves state-of-the-art results in assimilating observations with varying resolutions, and also exhibits increasing advantages over the counterparts as the resolution and the amount of observations increase. Moreover, our FNP trained on a fixed resolution can directly handle the assimilation of observations with out-of-distribution resolutions and the observational information reconstruction task without additional fine-tuning, demonstrating its excellent generalization ability across data resolutions as well as across tasks. Code is available at https://github.com/OpenEarthLab/FNP.
Computing the Bias of Constant-step Stochastic Approximation with Markovian Noise
Authors: Sebastian Allmeier, Nicolas Gast
Published in: Advances in Neural Information Processing Systems 37  (NeurIPS 2024) (Main Conference Track), 2024

Abstract: We study stochastic approximation algorithms with Markovian noise and constant step-size $\alpha$. We develop a method based on infinitesimal generator comparisons to study the bias of the algorithm, which is the expected difference between $\theta_n$ ---the value at iteration $n$--- and $\theta^*$ ---the unique equilibrium of the corresponding ODE. We show that, under some smoothness conditions, this bias is of order $O(\alpha)$. Furthermore, we show that the time-averaged bias is equal to $\alpha V + O(\alpha^2)$, where $V$ is a constant characterized by a Lyapunov equation, showing that $E[\bar{\theta}_n] \approx \theta^*+V\alpha + O(\alpha^2)$, where $\bar{\theta}_n$ is the Polyak-Ruppert average.  We also show that $\bar{\theta}_n$ converges with high probability around $\theta^*+\alpha V$. We illustrate how to combine this with Richardson-Romberg extrapolation to derive an iterative scheme with a bias of order $O(\alpha^2)$.