论文检索

Deep Learning · Large Language Models

JoonHo Lee, Jae Oh Woo, Juree Seok, Parisa Hassanzadeh, Wooseok Jang, JuYoun Son, Sima Didari, Baruch Gutow, Heng Hao, Hankyu Moon 等

Assessing response quality to instructions in language models is vital but challenging due to the complexity of human language across different contexts. This complexity often results in ambiguous or inconsistent interpretations, making accurate assessment difficult. To address this issue, we propose a novel Uncertainty-aware Reward Model (URM) that introduces a robust uncertainty estimation for the quality of paired responses based on Bayesian approximation. Trained with preference datasets, our uncertainty-enabled proxy not only scores rewards for responses but also evaluates their inherent uncertainty. Empirical results demonstrate significant benefits of incorporating the proposed proxy into language model training. Our method boosts the instruction following capability of language models by refining data curation for training and improving policy optimization objectives, thereby surpassing existing methods by a large margin on benchmarks such as Vicuna and MT-bench. These findings highlight that our proposed approach substantially advances language model training and paves a new way of harnessing uncertainty within language models.

Optimization · Zero-order and Black-box Optimization

Deokjae Lee, Hyun Oh Song, Kyunghyun Cho

Active learning is increasingly adopted for expensive multi-objective combinatorial optimization problems, but it involves a challenging subset selection problem, optimizing the batch acquisition score that quantifies the goodness of a batch for evaluation. Due to the excessively large search space of the subset selection problem, prior methods optimize the batch acquisition on the latent space, which has discrepancies with the actual space, or optimize individual acquisition scores without considering the dependencies among candidates in a batch instead of directly optimizing the batch acquisition. To manage the vast search space, a simple and effective approach is the greedy method, which decomposes the problem into smaller subproblems, yet it has difficulty in parallelization since each subproblem depends on the outcome from the previous ones. To this end, we introduce a novel greedy-style subset selection algorithm that optimizes batch acquisition directly on the combinatorial space by sequential greedy sampling from the greedy policy, specifically trained to address all greedy subproblems concurrently. Notably, our experiments on the red fluorescent proteins design task show that our proposed method achieves the baseline performance in 1.69x fewer queries, demonstrating its efficiency.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Tam Le, Truyen Nguyen, Kenji Fukumizu

We study the optimal transport (OT) problem for measures supported on a graph metric space. Recently, Le et al. (2022) leverage the graph structure and propose a variant of OT, namely Sobolev transport (ST), which yields a closed-form expression for a fast computation. However, ST is essentially coupled with the $L^p$ geometric structure within its definition which makes it nontrivial to utilize ST for other prior structures. In contrast, the classic OT has the flexibility to adapt to various geometric structures by modifying the underlying cost function. An important instance is the Orlicz-Wasserstein (OW) which moves beyond the $L^p$ structure by leveraging the *Orlicz geometric structure*. Comparing to the usage of standard $p$-order Wasserstein, OW remarkably helps to advance certain machine learning approaches. Nevertheless, OW brings up a new challenge on its computation due to its two-level optimization formulation. In this work, we leverage a specific class of convex functions for Orlicz structure to propose the generalized Sobolev transport (GST). GST encompasses the ST as its special case, and can be utilized for prior structures beyond the $L^p$ geometry. In connection with the OW, we show that one only needs to simply solve a univariate optimization problem to compute the GST, unlike the complex two-level optimization problem in OW. We empirically illustrate that GST is several-order faster than the OW. Moreover, we provide preliminary evidences on the advantages of GST for document classification and for several tasks in topological data analysis.

Deep Learning · Generative Models and Autoencoders

Mike Laszkiewicz, Jonas Ricker, Johannes Lederer, Asja Fischer

Recent breakthroughs in generative modeling have sparked interest in practical single-model attribution. Such methods predict whether a sample was generated by a specific generator or not, for instance, to prove intellectual property theft. However, previous works are either limited to the closed-world setting or require undesirable changes to the generative model. We address these shortcomings by, first, viewing single-model attribution through the lens of anomaly detection. Arising from this change of perspective, we propose FLIPAD, a new approach for single-model attribution in the open-world setting based on final-layer inversion and anomaly detection. We show that the utilized final-layer inversion can be reduced to a convex lasso optimization problem, making our approach theoretically sound and computationally efficient. The theoretical findings are accompanied by an experimental study demonstrating the effectiveness of our approach and its flexibility to various domains.

Probabilistic Methods · Everything Else

Mark Kozdoba, Binyamin Perets, Shie Mannor

We propose a new approach to non-parametric density estimation that is based on regularizing a Sobolev norm of the density. This method is statistically consistent, and makes the inductive bias of the model clear and interpretable. While there is no closed analytic form for the associated kernel, we show that one can approximate it using sampling. The optimization problem needed to determine the density is non-convex, and standard gradient methods do not perform well. However, we show that with an appropriate initialization and using natural gradients, one can obtain well performing solutions. Finally, while the approach provides pre-densities (i.e. not necessarily integrating to 1), which prevents the use of log-likelihood for cross validation, we show that one can instead adapt Fisher divergence based score matching methods for this task. We evaluate the resulting method on the comprehensive recent anomaly detection benchmark suite, ADBench, and find that it ranks second best, among more than 15 algorithms.

Reinforcement Learning

ANURAG KOUL, Shivakanth Sujit, Shaoru Chen, Benjamin Evans, Lili Wu, Byron Xu, Rajan Chari, Riashat Islam, Raihan Seraj, Yonathan Efroni 等

Goal-conditioned planning benefits from learned low-dimensional representations of rich observations. While compact latent representations typically learned from variational autoencoders or inverse dynamics enable goal-conditioned decision making, they ignore state reachability, hampering their performance. In this paper, we learn a representation that associates reachable states together for effective planning and goal-conditioned policy learning. We first learn a latent representation with multi-step inverse dynamics (to remove distracting information), and then transform this representation to associate reachable states together in $\ell_2$ space. Our proposals are rigorously tested in various simulation testbeds. Numerical results in reward-based settings show significant improvements in sampling efficiency. Further, in reward-free settings this approach yields layered state abstractions that enable computationally efficient hierarchical planning for reaching ad hoc goals with zero additional samples.

Deep Learning · Large Language Models

Siqi Kou, Lanxiang Hu, Zhezhi He, Zhijie Deng, Hao Zhang

Jacobi decoding shows promise for more efficient LLM inference as it breaks the sequential nature of the LLM decoding process and transforms it into more parallelizable computation. However, in practice, it achieves little speedup compared to traditional autoregressive (AR) decoding, primarily because Jacobi decoding seldom accurately predicts more than one token in a single fixed-point iteration step. To address this, we develop a new approach aimed at realizing fast convergence from any state to the fixed point in a Jacobi trajectory. This is accomplished by refining the target LLM to consistently predict the fixed point given any state as input. Extensive experiments demonstrate the effectiveness of our method, showing 2.4$\times$ to 3.4$\times$ improvements in generation speed while preserving generation quality across both domain-specific and open-domain benchmarks.

Deep Learning · Generative Models and Autoencoders

Alexander Kolesov, Petr Mokrov, Igor Udovichenko, Milena Gazdieva, Gudmund Pammer, Evgeny Burnaev, Alexander Korotin

Given a collection of probability measures, a practitioner sometimes needs to find an "average" distribution which adequately aggregates reference distributions. A theoretically appealing notion of such an average is the Wasserstein barycenter, which is the primal focus of our work. By building upon the dual formulation of Optimal Transport (OT), we propose a new scalable approach for solving the Wasserstein barycenter problem. Our methodology is based on the recent Neural OT solver: it has bi-level adversarial learning objective and works for general cost functions. These are key advantages of our method since the typical adversarial algorithms leveraging barycenter tasks utilize tri-level optimization and focus mostly on quadratic cost. We also establish theoretical error bounds for our proposed approach and showcase its applicability and effectiveness in illustrative scenarios and image data setups. Our source code is available at https://github.com/justkolesov/NOTBarycenters.

Applications · Chemistry and Drug Discovery

Leo Klarner, Tim G. J. Rudner, Garrett Morris, Charlotte Deane, Yee-Whye Teh

Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and, with data-driven guidance, conditional generation within their training domain. Reliably sampling from high-value regions beyond the training data, however, remains an open challenge---with current methods predominantly focusing on modifying the diffusion process itself. In this paper, we develop context-guided diffusion (CGD), a simple plug-and-play method that leverages unlabeled data and smoothness constraints to improve the out-of-distribution generalization of guided diffusion models. We demonstrate that this approach leads to substantial performance gains across various settings, including continuous, discrete, and graph-structured diffusion processes with applications across drug discovery, materials science, and protein design.

Deep Learning · Graph Neural Networks

Dongkwan Kim, Alice Oh

Subgraph representation learning has emerged as an important problem, but it is by default approached with specialized graph neural networks on a large global graph. These models demand extensive memory and computational resources but challenge modeling hierarchical structures of subgraphs. In this paper, we propose Subgraph-To-Node (S2N) translation, a novel formulation for learning representations of subgraphs. Specifically, given a set of subgraphs in the global graph, we construct a new graph by coarsely transforming subgraphs into nodes. Demonstrating both theoretical and empirical evidence, S2N not only significantly reduces memory and computational costs compared to state-of-the-art models but also outperforms them by capturing both local and global structures of the subgraph. By leveraging graph coarsening methods, our method outperforms baselines even in a data-scarce setting with insufficient subgraphs. Our experiments on eight benchmarks demonstrate that fined-tuned models with S2N translation can process 183 -- 711 times more subgraph samples than state-of-the-art models at a better or similar performance level.

Deep Learning · Robustness

Nayeong Kim, Juwon Kang, Sungsoo Ahn, Jungseul Ok, Suha Kwak

We study the problem of training an unbiased and accurate model given a dataset with multiple biases. This problem is challenging since the multiple biases cause multiple undesirable shortcuts during training, and even worse, mitigating one may exacerbate the other. We propose a novel training method to tackle this challenge. Our method first groups training data so that different groups induce different shortcuts, and then optimizes a linear combination of group-wise losses while adjusting their weights dynamically to alleviate conflicts between the groups in performance; this approach, rooted in the multi-objective optimization theory, encourages to achieve the minimax Pareto solution. We also present a new benchmark with multiple biases, dubbed MultiCelebA, for evaluating debiased training methods under realistic and challenging scenarios. Our method achieved the best on three datasets with multiple biases, and also showed superior performance on conventional single-bias datasets.

Deep Learning · Algorithms

Dongha Kim, Jaesung Hwang, Jongjin Lee, Kunwoong Kim, Yongdai Kim

The unsupervised outlier detection (UOD) problem refers to a task to identify inliers given training data which contain outliers as well as inliers, without any labeled information about inliers and outliers. It has been widely recognized that using fully-trained likelihood-based deep generative models (DGMs) often results in poor performance in distinguishing inliers from outliers. In this study, we claim that the likelihood itself could serve as powerful evidence for identifying inliers in UOD tasks, provided that DGMs are carefully under-fitted. Our approach begins with a novel observation called the inlier-memorization (IM) effect--when training a deep generative model with data including outliers, the model initially memorizes inliers before outliers. Based on this finding, we develop a new method called the outlier detection via the IM effect (ODIM). Remarkably, the ODIM requires only a few updates, making it computationally efficient--at least tens of times faster than other deep-learning-based algorithms. Also, the ODIM filters out outliers excellently, regardless of the data type, including tabular, image, and text data. To validate the superiority and efficiency of our method, we provide extensive empirical analyses on close to 60 datasets.

Optimization · Large Scale, Parallel and Distributed

Do-Yeon Kim, Dong-Jun Han, Jun Seo, Jaekyun Moon

Handling the substantial communication burden in federated learning (FL) still remains a significant challenge. Although recent studies have attempted to compress the local gradients to address this issue, they typically perform compression only within the original parameter space, which may potentially limit the fundamental compression rate of the gradient. In this paper, instead of restricting our scope to a fixed traditional space, we consider an alternative space that provides an improved compressibility of the gradient. To this end, we utilize the structures of input activation and output gradient in designing our mapping function to a new space, which enables *lossless gradient sparsification*, i.e., mapping the gradient to our new space induces a greater number of *near-zero* elements without any loss of information. In light of this attribute, employing sparsification-based compressors in our new space allows for more aggressive compression with minimal information loss than the baselines. More surprisingly, our model even reaches higher accuracies than the full gradient uploading strategy in some cases, an extra benefit for utilizing the new space. We also theoretically confirm that our approach does not alter the existing, best known convergence rate of FL thanks to the orthogonal transformation properties of our mapping.

Probabilistic Methods · Structure Learning

Amir Mohammad Karimi Mamaghan, Panagiotis Tigas, Karl Johansson, Yarin Gal, Yashas Annadani, Stefan Bauer

Representing uncertainty in causal discovery is a crucial component for experimental design, and more broadly, for safe and reliable causal decision making. Bayesian Causal Discovery (BCD) offers a principled approach to encapsulating this uncertainty. Unlike non-Bayesian causal discovery, which relies on a single estimated causal graph and model parameters for assessment, evaluating BCD presents challenges due to the nature of its inferred quantity – the posterior distribution. As a result, the research community has proposed various metrics to assess the quality of the approximate posterior. However, there is, to date, no consensus on the most suitable metric(s) for evaluation. In this work, we reexamine this question by dissecting various metrics and understanding their limitations. Through extensive empirical evaluation, we find that many existing metrics fail to exhibit a strong correlation with the quality of approximation to the true posterior, especially in scenarios with low sample sizes where BCD is most desirable. We highlight the suitability (or lack thereof) of these metrics under two distinct factors: the identifiability of the underlying causal model and the quantity of available data. Both factors affect the entropy of the true posterior, indicating that the current metrics are less fitting in settings of higher entropy. Our findings underline the importance of a more nuanced evaluation of new methods by taking into account the nature of the true posterior, as well as guide and motivate the development of new evaluation procedures for this challenge.

Deep Learning · Robustness

Tarun Kalluri, Bodhisattwa Prasad Majumder, Manmohan Chandraker

We introduce LaGTran, a novel framework that utilizes text supervision to guide robust transfer of discriminative knowledge from labeled source to unlabeled target data with domain gaps. While unsupervised adaptation methods have been established to address this problem, they show limitations in handling challenging domain shifts due to their exclusive operation within the pixel-space. Motivated by our observation that semantically richer text modality has more favorable transfer properties, we devise a transfer mechanism to use a source-trained text-classifier to generate predictions on the target text descriptions, and utilize these predictions as supervision for the corresponding images. Our approach driven by language guidance is surprisingly easy and simple, yet significantly outperforms all prior approaches on challenging datasets like GeoNet and DomainNet, validating its extreme effectiveness. To further extend the scope of our study beyond images, we introduce a new benchmark called Ego2Exo to study ego-exo transfer in videos and find that our language-aided approach LaGTran yields significant gains in this highly challenging and non-trivial transfer setting. Code, models, and proposed datasets are publicly available at https://tarun005.github.io/lagtran/.

Theory · Domain Adaptation and Transfer Learning

Taejong Joo, Diego Klabjan

Distribution shifts pose significant challenges for model calibration and model selection tasks in the unsupervised domain adaptation problem---a scenario where the goal is to perform well in a distribution shifted domain without labels. In this work, we tackle difficulties coming from distribution shifts by developing a novel importance weighted group accuracy estimator. Specifically, we present a new perspective of addressing the model calibration and model selection tasks by estimating the group accuracy. Then, we formulate an optimization problem for finding an importance weight that leads to an accurate group accuracy estimation with theoretical analyses. Our extensive experiments show that our approach improves state-of-the-art performances by 22% in the model calibration task and 14% in the model selection task.

Deep Learning · Generative Models and Autoencoders

Chen Jin, Ryutaro Tanno, Amrutha Saseendran, Tom Diethe, Philip Teare

Textural Inversion, a prompt learning method, learns a singular text embedding for a new "word" to represent image style and appearance, allowing it to be integrated into natural language sentences to generate novel synthesised images. However, identifying multiple unknown object-level concepts within one scene remains a complex challenge. While recent methods have resorted to cropping or masking individual images to learn multiple concepts, these techniques often require prior knowledge of new concepts and are labour-intensive. To address this challenge, we introduce *Multi-Concept Prompt Learning (MCPL)*, where multiple unknown "words" are simultaneously learned from a single sentence-image pair, without any imagery annotations. To enhance the accuracy of word-concept correlation and refine attention mask boundaries, we propose three regularisation techniques: *Attention Masking*, *Prompts Contrastive Loss*, and *Bind Adjective*. Extensive quantitative comparisons with both real-world categories and biomedical images demonstrate that our method can learn new semantically disentangled concepts. Our approach emphasises learning solely from textual embeddings, using less than 10% of the storage space compared to others. The project page, code, and data are available at [https://astrazeneca.github.io/mcpl.github.io](https://astrazeneca.github.io/mcpl.github.io).

Miscellaneous Aspects of Machine Learning · Representation Learning

Jeeveswaran Kishaan, Elahe Arani, Bahram Zonooz

Domain incremental learning (DIL) poses a significant challenge in real-world scenarios, as models need to be sequentially trained on diverse domains over time, all the while avoiding catastrophic forgetting. Mitigating representation drift, which refers to the phenomenon of learned representations undergoing changes as the model adapts to new tasks, can help alleviate catastrophic forgetting. In this study, we propose a novel DIL method named *DARE*, featuring a three-stage training process: Divergence, Adaptation, and REfinement. This process gradually adapts the representations associated with new tasks into the feature space spanned by samples from previous tasks, simultaneously integrating task-specific decision boundaries. Additionally, we introduce a novel strategy for buffer sampling and demonstrate the effectiveness of our proposed method, combined with this sampling strategy, in reducing representation drift within the feature encoder. This contribution effectively alleviates catastrophic forgetting across multiple DIL benchmarks. Furthermore, our approach prevents sudden representation drift at task boundaries, resulting in a well-calibrated DIL model that maintains the performance on previous tasks.

Probabilistic Methods · Bayesian Models and Methods

Jacopo Iollo, Christophe Heinkelé, Pierre Alliez, Florence Forbes

We propose a new procedure named PASOA, for Bayesian experimental design, that performs sequential design optimization by simultaneously providing accurate estimates of successive posterior distributions for parameter inference. The sequential design process is carried out via a contrastive estimation principle, using stochastic optimization and Sequential Monte Carlo (SMC) samplers to maximise the Expected Information Gain (EIG). As larger information gains are obtained for larger distances between successive posterior distributions, this EIG objective may worsen classical SMC performance. To handle this issue, tempering is proposed to have both a large information gain and an accurate SMC sampling, that we show is crucial for performance. This novel combination of stochastic optimization and tempered SMC allows to jointly handle design optimization and parameter inference. We provide a proof that the obtained optimal design estimators benefit from some consistency property. Numerical experiments confirm the potential of the approach, which outperforms other recent existing procedures.

Applications · Everything Else

Kexin Huang, Ziqian Chen, xue wang, Chongming Gao, Jinyang Gao, Bolin Ding, Xiang Wang

Auction games have been widely used in plenty of trading environments such as online advertising and real estate. The complexity of real-world scenarios, characterized by diverse auction mechanisms and bidder asymmetries, poses significant challenges in efficiently solving for equilibria. Traditional learning approaches often face limitations due to their specificity to certain settings and high resource demands. Addressing this, we introduce *Auctionformer*, an efficient transformer-based method to solve equilibria of diverse auctions in a unified framework. Leveraging the flexible tokenization schemes, Auctionformer translates varying auction games into a standard token series, making use of renowned Transformer architectures. Moreover, we employ Nash error as the loss term, sidestepping the need for underlying equilibrium solutions and enabling efficient training and inference. Furthermore, a few-shot framework supports adaptability to new mechanisms, reinforced by a self-supervised fine-tuning approach. Extensive experimental results affirm the superior performance of Auctionformer over contemporary methods, heralding its potential for broad real-world applications.