论文检索

Social Aspects · Accountability, Transparency and Interpretability

Lijie Hu, Yixin Liu, Ninghao Liu, Mengdi Huai, Lichao Sun, Di Wang

Vision Transformers (ViTs) have achieved state-of-the-art performance for various vision tasks. One reason behind the success lies in their ability to provide plausible innate explanations for the behavior of neural architectures. However, ViTs suffer from issues with explanation faithfulness, as their focal points are fragile to adversarial attacks and can be easily changed with even slight perturbations on the input image. In this paper, we propose a rigorous approach to mitigate these issues by introducing Faithful ViTs (FViTs). Briefly speaking, an FViT should have the following two properties: (1) The top-$k$ indices of its self-attention vector should remain mostly unchanged under input perturbation, indicating stable explanations; (2) The prediction distribution should be robust to perturbations. To achieve this, we propose a new method called Denoised Diffusion Smoothing (DDS), which adopts randomized smoothing and diffusion-based denoising. We theoretically prove that processing ViTs directly with DDS can turn them into FViTs. We also show that Gaussian noise is nearly optimal for both $\ell_2$ and $\ell_\infty$-norm cases. Finally, we demonstrate the effectiveness of our approach through comprehensive experiments and evaluations. Results show that FViTs are more robust against adversarial attacks while maintaining the explainability of attention, indicating higher faithfulness.

Deep Learning · Algorithms

Doron Haviv, Russell Kunes, Thomas Dougherty, Cassandra Burdziak, Tal Nawy, Anna C. Gilbert, Dana Pe'er

Optimal transport (OT) and the related Wasserstein metric ($W$) are powerful and ubiquitous tools for comparing distributions. However, computing pairwise Wasserstein distances rapidly becomes intractable as cohort size grows. An attractive alternative would be to find an embedding space in which pairwise Euclidean distances map to OT distances, akin to standard multidimensional scaling (MDS). We present Wasserstein Wormhole, a transformer-based autoencoder that embeds empirical distributions into a latent space wherein Euclidean distances approximate OT distances. Extending MDS theory, we show that our objective function implies a bound on the error incurred when embedding non-Euclidean distances. Empirically, distances between Wormhole embeddings closely match Wasserstein distances, enabling linear time computation of OT distances. Along with an encoder that maps distributions to embeddings, Wasserstein Wormhole includes a decoder that maps embeddings back to distributions, allowing for operations in the embedding space to generalize to OT spaces, such as Wasserstein barycenter estimation and OT interpolation. By lending scalability and interpretability to OT approaches, Wasserstein Wormhole unlocks new avenues for data analysis in the fields of computational geometry and single-cell biology.

Reinforcement Learning · Planning

Hany Hamed, Subin Kim, Dongyeong Kim, Jaesik Yoon, Sungjin Ahn

Model-based reinforcement learning (MBRL) has been a primary approach to ameliorating the sample efficiency issue as well as to make a generalist agent. However, there has not been much effort toward enhancing the strategy of dreaming itself. Therefore, it is a question *whether and how an agent can ``*dream better*''* in a more structured and strategic way. In this paper, inspired by the observation from cognitive science suggesting that humans use a spatial divide-and-conquer strategy in planning, we propose a new MBRL agent, called **Dr. Strategy**, which is equipped with a novel **Dr**eaming **Strategy**. The proposed agent realizes a version of divide-and-conquer-like strategy in dreaming. This is achieved by learning a set of latent landmarks and then utilizing these to learn a landmark-conditioned highway policy. With the highway policy, the agent can first learn in the dream to move to a landmark, and from there it tackles the exploration and achievement task in a more focused way. In experiments, we show that the proposed model outperforms prior pixel-based MBRL methods in various visually complex and partially observable navigation tasks.

Deep Learning · Large Language Models

Shivanshu Gupta, Clemens Rosenbaum, Ethan R. Elenberg

In-Context Learning (ICL) is the ability of Large Language Models (LLMs) to perform new tasks when conditioned on prompts comprising a few task examples. However, ICL performance can be critically sensitive to the choice of examples. To dynamically select the best examples for every test input, we propose Example Gisting, a novel approach for training example encoders through supervised finetuning with an attention bottleneck between the inputs and outputs. These gist models form the basis for GistScore, a novel metric for scoring and selecting informative examples. Further, we experiment with two variations: (1) finetuning gist models for each dataset and (2) multi-task training a single model on a large collection of datasets. The latter can be used for new tasks out-of-the-box, enabling a training-free ICL pipeline. Evaluations with 21 datasets spanning 9 tasks and 8 diverse LLMs show that our fine-tuned models get state-of-the-art ICL performance with over 20% absolute gain over off-the-shelf retrievers and 5% over the best prior methods. Further, our multi-task model generalizes well to new tasks, datasets, and prompt templates. Selection using this model matches or outperforms prior methods while being three orders of magnitude faster than the strongest training-free baseline.

Deep Learning · Large Language Models

Gauthier Guinet, Behrooz Tehrani, Anoop Deoras, Laurent Callot

We propose a new method to measure the task-specific accuracy of Retrieval-Augmented Large Language Models (RAG). Evaluation is performed by scoring the RAG on an automatically-generated synthetic exam composed of multiple choice questions based on the corpus of documents associated with the task. Our method is an automated, cost-efficient, interpretable, and robust strategy to select the optimal components for a RAG system. We leverage Item Response Theory (IRT) to estimate the quality of an exam and its informativeness on task-specific accuracy. IRT also provides a natural way to iteratively improve the exam by eliminating the exam questions that are not sufficiently informative about a model's ability. We demonstrate our approach on four new open-ended Question-Answering tasks based on Arxiv abstracts, StackExchange questions, AWS DevOps troubleshooting guides, and SEC filings. In addition, our experiments reveal more general insights into factors impacting RAG performance like size, retrieval mechanism, prompting and fine-tuning. Most notably, our findings show that choosing the right retrieval algorithms often leads to bigger performance gains than simply using a larger language model.

Optimization · Bilevel optimization

Riccardo Grazzi, Massimiliano Pontil, Saverio Salzo

We study the problem of efficiently computing the derivative of the fixed-point of a parametric nondifferentiable contraction map. This problem has wide applications in machine learning, including hyperparameter optimization, meta-learning and data poisoning attacks. We analyze two popular approaches: iterative differentiation (ITD) and approximate implicit differentiation (AID). A key challenge behind the nonsmooth setting is that the chain rule does not hold anymore. We build upon the work by Bolte et al. (2022), who prove linear convergence of nonsmooth ITD under a piecewise Lipschitz smooth assumption. In the deterministic case, we provide a linear rate for AID and an improved linear rate for ITD which closely match the ones for the smooth setting. We further introduce NSID, a new stochastic method to compute the implicit derivative when the contraction map is defined as the composition of an outer map and an inner map which is accessible only through a stochastic unbiased estimator. We establish rates for the convergence of NSID, encompassing the best available rates in the smooth setting. We also present illustrative experiments confirming our analysis.

Miscellaneous Aspects of Machine Learning · Causality

Chenyin Gao, ZHIMING ZHANG, Shu Yang

This study introduces an innovative method for analyzing the impact of various interventions on customer churn, using the potential outcomes framework. We present a new causal model, the tensorized latent factor block hazard model, which incorporates tensor completion methods for a principled causal analysis of customer churn. A crucial element of our approach is the formulation of a 1-bit tensor completion for the parameter tensor. This captures hidden customer characteristics and temporal elements from churn records, effectively addressing the binary nature of churn data and its time-monotonic trends. Our model also uniquely categorizes interventions by their similar impacts, enhancing the precision and practicality of implementing customer retention strategies. For computational efficiency, we apply a projected gradient descent algorithm combined with spectral clustering. We lay down the theoretical groundwork for our model, including its non-asymptotic properties. The efficacy and superiority of our model are further validated through comprehensive experiments on both simulated and real-world applications.

Applications · Chemistry and Drug Discovery

Bowen Gao, Minsi Ren, Yuyan Ni, Yanwen Huang, Bo Qiang, Zhiming Ma, Wei-Ying Ma, Yanyan Lan

In the field of Structure-based Drug Design (SBDD), deep learning-based generative models have achieved outstanding performance in terms of docking score. However, further study shows that the existing molecular generative methods and docking scores both have lacked consideration in terms of specificity, which means that generated molecules bind to almost every protein pocket with high affinity. To address this, we introduce the Delta Score, a new metric for evaluating the specificity of molecular binding. To further incorporate this insight for generation, we develop an innovative energy-guided approach using contrastive learning, with active compounds as decoys, to direct generative models toward creating molecules with high specificity. Our empirical results show that this method not only enhances the delta score but also maintains or improves traditional docking scores, successfully bridging the gap between SBDD and real-world needs.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Kai Gan, Tong Wei

Semi-supervised learning (SSL) has witnessed remarkable progress, resulting in the emergence of numerous method variations. However, practitioners often encounter challenges when attempting to deploy these methods due to their subpar performance. In this paper, we present a novel SSL approach named FineSSL that significantly addresses this limitation by adapting pre-trained foundation models. We identify the aggregated biases and cognitive deviation problems inherent in foundation models, and propose a simple yet effective solution by imposing balanced margin softmax and decoupled label smoothing. Through extensive experiments, we demonstrate that FineSSL sets a new state of the art for SSL on multiple benchmark datasets, reduces the training cost by over six times, and can seamlessly integrate various fine-tuning and modern SSL algorithms. The source code is available at https://github.com/Gank0078/FineSSL.

Reinforcement Learning

Haotian Fu, Pratyusha Sharma, Elias Stengel-Eskin, George Konidaris, Nicolas Le Roux, Marc-Alexandre Côté, Xingdi Yuan

We present an algorithm for skill discovery from expert demonstrations. The algorithm first utilizes Large Language Models (LLMs) to propose an initial segmentation of the trajectories. Following that, a hierarchical variational inference framework incorporates the LLM-generated segmentation information to discover reusable skills by merging trajectory segments. To further control the trade-off between compression and reusability, we introduce a novel auxiliary objective based on the Minimum Description Length principle that helps guide this skill discovery process. Our results demonstrate that agents equipped with our method are able to discover skills that help accelerate learning and outperform baseline skill learning approaches on new long-horizon tasks in BabyAI, a grid world navigation environment, as well as ALFRED, a household simulation environment.

Theory · Active Learning and Interactive Learning

Luca Franco, Paolo Mandica, Konstantinos Kallidromitis, Devin Guillory, Yu-Teng Li, Trevor Darrell, Fabio Galasso

We introduce a hyperbolic neural network approach to pixel-level active learning for semantic segmentation. Analysis of the data statistics leads to a novel interpretation of the hyperbolic radius as an indicator of data scarcity. In HALO (Hyperbolic Active Learning Optimization), for the first time, we propose the use of epistemic uncertainty as a data acquisition strategy, following the intuition of selecting data points that are the least known. The hyperbolic radius, complemented by the widely-adopted prediction entropy, effectively approximates epistemic uncertainty. We perform extensive experimental analysis based on two established synthetic-to-real benchmarks, i.e. GTAV $\rightarrow$ Cityscapes and SYNTHIA $\rightarrow$ Cityscapes. Additionally, we test HALO on Cityscape $\rightarrow$ ACDC for domain adaptation under adverse weather conditions, and we benchmark both convolutional and attention-based backbones. HALO sets a new state-of-the-art in active learning for semantic segmentation under domain shift and it is the first active learning approach that surpasses the performance of supervised domain adaptation while using only a small portion of labels (i.e., 1%).

Theory · Deep Learning

Tom Fischer, Pascal Peter, Joachim Weickert, Eddy Ilg

Deep learning has revolutionized the field of computer vision by introducing large scale neural networks with millions of parameters. Training these networks requires massive datasets and leads to intransparent models that can fail to generalize. At the other extreme, models designed from partial differential equations (PDEs) embed specialized domain knowledge into mathematical equations and usually rely on few manually chosen hyperparameters. This makes them transparent by construction and if designed and calibrated carefully, they can generalize well to unseen scenarios. In this paper, we show how to bring model- and data-driven approaches together by combining the explicit PDE-based approaches with convolutional neural networks to obtain the best of both worlds. We illustrate a joint architecture for the task of inpainting optical flow fields and show that the combination of model- and data-driven modeling leads to an effective architecture. Our model outperforms both fully explicit and fully data-driven baselines in terms of reconstruction quality, robustness and amount of required training data. Averaging the endpoint error across different mask densities, our method outperforms the explicit baselines by 11-27%, the GAN baseline by 47% and the Probabilisitic Diffusion baseline by 42%. With that, our method sets a new state of the art for inpainting of optical flow fields from random masks.

Matthias Fey, Weihua Hu, Kexin Huang, Jan Eric Lenssen, Rishabh Ranjan, Joshua Robinson, ZHITAO YING, Jiaxuan You, Jure Leskovec

Much of the world's most valued data is stored in relational databases and data warehouses, where the data is organized into tables connected by primary-foreign key relations. However, building machine learning models using this data is both challenging and time consuming because no ML algorithm can directly learn from multiple connected tables. Current approaches can only learn from a single table, so data must first be manually joined and aggregated into this format, the laborious process known as feature engineering. Feature engineering is slow, error prone and leads to suboptimal models. Here we introduce Relational Deep Learning (RDL), a blueprint for end-to-end learning on relational databases. The key is to represent relational databases as a temporal, heterogeneous graphs, with a node for each row in each table, and edges specified by primary-foreign key links. Graph Neural Networks then learn representations that leverage all input data, without any manual feature engineering. We also introduce RelBench, and benchmark and testing suite, demonstrating strong initial results. Overall, we define a new research area that generalizes graph machine learning and broadens its applicability.

Probabilistic Methods

Rémi Leluc, Aymeric Dieuleveut, François Portier, Johan Segers, Aigerim Zhuman

The Sliced-Wasserstein (SW) distance between probability measures is defined as the average of the Wasserstein distances resulting for the associated one-dimensional projections. As a consequence, the SW distance can be written as an integral with respect to the uniform measure on the sphere and the Monte Carlo framework can be employed for calculating the SW distance. Spherical harmonics are polynomials on the sphere that form an orthonormal basis of the set of square-integrable functions on the sphere. Putting these two facts together, a new Monte Carlo method, hereby referred to as Spherical Harmonics Control Variates (SHCV), is proposed for approximating the SW distance using spherical harmonics as control variates. The resulting approach is shown to have good theoretical properties, e.g., a no-error property for Gaussian measures under a certain form of linear dependency between the variables. Moreover, an improved rate of convergence, compared to Monte Carlo, is established for general measures. The convergence analysis relies on the Lipschitz property associated to the SW integrand. Several numerical experiments demonstrate the superior performance of SHCV against state-of-the-art methods for SW distance computation.

Theory · Reinforcement Learning and Planning

Lang Feng, Pengjie Gu, Bo An, Gang Pan

Diffusion planners have shown promise in handling long-horizon and sparse-reward tasks due to the non-autoregressive plan generation. However, their inherent stochastic risk of generating infeasible trajectories presents significant challenges to their reliability and stability. We introduce a novel approach, the Trajectory Aggregation Tree (TAT), to address this issue in diffusion planners. Compared to prior methods that rely solely on raw trajectory predictions, TAT aggregates information from both historical and current trajectories, forming a dynamic tree-like structure. Each trajectory is conceptualized as a branch and individual states as nodes. As the structure evolves with the integration of new trajectories, unreliable states are marginalized, and the most impactful nodes are prioritized for decision-making. TAT can be deployed without modifying the original training and sampling pipelines of diffusion planners, making it a training-free, ready-to-deploy solution. We provide both theoretical analysis and empirical evidence to support TAT's effectiveness. Our results highlight its remarkable ability to resist the risk from unreliable trajectories, guarantee the performance boosting of diffusion planners in 100% of tasks, and exhibit an appreciable tolerance margin for sample quality, thereby enabling planning with a more than $3\times$ acceleration.

Applications · Chemistry and Drug Discovery

Ivan Dubrovsky, Andrei Dmitrenko, Aleksey Dmitrenko, Nikita Serov, Vladimir Vinogradov

Creation of nanomaterials with specific morphology remains a complex experimental process, even though there is a growing demand for these materials in various industry sectors. This study explores the potential of AI to predict the morphology of nanoparticles within the data availability constraints. For that, we first generated a new multi-modal dataset that is double the size of analogous studies. Then, we systematically evaluated performance of classical machine learning and large language models in prediction of nanomaterial shapes and sizes. Finally, we prototyped a text-to-image system, discussed the obtained empirical results, as well as the limitations and promises of existing approaches.

Deep Learning · Generative Models and Autoencoders

Yilun Du, Leslie Kaelbling

Large monolithic generative models trained on massive amounts of data have become an increasingly dominant approach in AI research. In this paper, we argue that we should instead construct large generative systems by composing smaller generative models together. We show how such a compositional generative approach enables us to learn distributions in a more data-efficient manner, enabling generalization to parts of the data distribution unseen at training time. We further show how this enables us to program and construct new generative models for tasks completely unseen at training. Finally, we show that in many cases, we can discover separate compositional components from data.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Konstantin Donhauser, Javier Abad, Neha Hulkund, Fanny Yang

We present a novel approach for differentially private data synthesis of protected tabular datasets, a relevant task in highly sensitive domains such as healthcare and government. Current state-of-the-art methods predominantly use marginal-based approaches, where a dataset is generated from private estimates of the marginals. In this paper, we introduce PrivPGD, a new generation method for marginal-based private data synthesis, leveraging tools from optimal transport and particle gradient descent. Our algorithm outperforms existing methods on a large range of datasets while being highly scalable and offering the flexibility to incorporate additional domain-specific constraints.

Lisang Ding, Ziang Chen, Xinshang Wang, Wotao Yin

In this work, we propose a novel optimization model termed ``sum-of-minimum" optimization. This model seeks to minimize the sum or average of $N$ objective functions over $k$ parameters, where each objective takes the minimum value of a predefined sub-function with respect to the $k$ parameters. This universal framework encompasses numerous clustering applications in machine learning and related fields. We develop efficient algorithms for solving sum-of-minimum optimization problems, inspired by a randomized initialization algorithm for the classic $k$-means (Arthur & Vassilvitskii, 2007) and Lloyd's algorithm (Lloyd, 1982). We establish a new tight bound for the generalized initialization algorithm and prove a gradient-descent-like convergence rate for generalized Lloyd's algorithm. The efficiency of our algorithms is numerically examined on multiple tasks, including generalized principal component analysis, mixed linear regression, and small-scale neural network training. Our approach compares favorably to previous ones based on simpler-but-less-precise optimization reformulations.

Applications · Health

Jannik Deuschel, Caleb Ellington, Yingtao Luo, Ben Lengerich, Pascal Friederich, Eric Xing

Interpretable policy learning seeks to estimate intelligible decision policies from observed actions; however, existing models force a tradeoff between accuracy and interpretability, limiting data-driven interpretations of human decision-making processes. Fundamentally, existing approaches are burdened by this tradeoff because they represent the underlying decision process as a universal policy, when in fact human decisions are dynamic and can change drastically under different contexts. Thus, we develop Contextualized Policy Recovery (CPR), which re-frames the problem of modeling complex decision processes as a multi-task learning problem, where each context poses a unique task and complex decision policies can be constructed piece-wise from many simple context-specific policies. CPR models each context-specific policy as a linear map, and generates new policy models _on-demand_ as contexts are updated with new observations. We provide two flavors of the CPR framework: one focusing on exact local interpretability, and one retaining full global interpretability. We assess CPR through studies on simulated and real data, achieving state-of-the-art performance on predicting antibiotic prescription in intensive care units ($+22$% AUROC vs. previous SOTA) and predicting MRI prescription for Alzheimer's patients ($+7.7$% AUROC vs. previous SOTA). With this improvement, CPR closes the accuracy gap between interpretable and black-box methods, allowing high-resolution exploration and analysis of context-specific decision models.