Training data attribution (TDA) methods aim to quantify the influence of individual training data points on the model predictions, with broad applications in data-centric AI, such as mislabel detection, data selection, and copyright compensation. However, existing methods in this field, which can be categorized as retraining-based and gradient-based, have struggled with the trade-off between computational efficiency and attribution efficacy. Retraining-based methods can accurately attribute complex non-convex models but are computationally prohibitive, while gradient-based methods are efficient but often fail for non-convex models. Recent research has shown that augmenting gradient-based methods with ensembles of multiple independently trained models can achieve significantly better attribution efficacy. However, this approach remains impractical for very large-scale applications. In this work, we discover that expensive, fully independent training is unnecessary for ensembling the gradient-based methods, and we propose two efficient ensemble strategies, DROPOUT ENSEMBLE and LORA ENSEMBLE, alternative to naive independent ensemble. These strategies significantly reduce training time (up to 80%), serving time (up to 60%), and space cost (up to 80%) while maintaining similar attribution efficacy to the naive independent ensemble. Our extensive experimental results demonstrate that the proposed strategies are effective across multiple TDA methods on diverse datasets and models, including generative settings, significantly advancing the Pareto frontier of TDA methods with better computational efficiency and attribution efficacy.

With the rapid development of earth observation technology, we have entered an era of massively available satellite remote-sensing data. However, a large amount of satellite remote sensing data lacks a label or the label cost is too high to hinder the potential of AI technology mining satellite data. Especially in such an emergency response scenario that uses satellite data to evaluate the degree of disaster damage. Disaster damage assessment encountered bottlenecks due to excessive focus on the damage of a certain building in a specific geographical space or a certain area on a larger scale. In fact, in the early days of disaster emergency response, government departments were more concerned about the overall damage rate of the disaster area instead of single-building damage, because this helps the government decide the level of emergency response. We present an innovative algorithm that constructs Neyman stratified random sampling trees for binary classification and extends this approach to multiclass problems. Through extensive experimentation on various datasets and model structures, our findings demonstrate that our method surpasses both passive and conventional active learning techniques in terms of class rate estimation and model enhancement with only 30\%-60\% of the annotation cost of simple sampling. It effectively addresses the 'sampling bias' challenge in traditional active learning strategies and mitigates the 'cold start' dilemma. The efficacy of our approach is further substantiated through application to disaster evaluation tasks using Xview2 Satellite imagery, showcasing its practical utility in real-world contexts.

Generative models for structure-based drug design (SBDD) have shown promising results in recent years. Existing works mainly focus on how to generate molecules with higher binding affinity, ignoring the feasibility prerequisites for generated 3D poses and resulting in false positives. We conduct thorough studies on key factors of ill-conformational problems when applying autoregressive methods and diffusion to SBDD, including mode collapse and hybrid continuous-discrete space. In this paper, we introduce MolCRAFT, the first SBDD model that operates in the continuous parameter space, together with a novel noise reduced sampling strategy. Empirical results show that our model consistently achieves superior performance in binding affinity with more stable 3D structure, demonstrating our ability to accurately model interatomic interactions. To our best knowledge, MolCRAFT is the first to achieve reference-level Vina Scores (-6.59 kcal/mol) with comparable molecular size, outperforming other strong baselines by a wide margin (-0.84 kcal/mol). Code is available at https://github.com/AlgoMole/MolCRAFT.

We present PPCEF, a novel method for generating probabilistically plausible counterfactual explanations (CFs). PPCEF advances beyond existing methods by combining a probabilistic formulation that leverages the data distribution with the optimization of plausibility within a unified framework. Compared to reference approaches, our method enforces plausibility by directly optimizing the explicit density function without assuming a particular family of parametrized distributions. This ensures CFs are not only valid (i.e., achieve class change) but also align with the underlying data's probability density. For that purpose, our approach leverages normalizing flows as powerful density estimators to capture the complex high-dimensional data distribution. Furthermore, we introduce a novel loss that balances the trade-off between achieving class change and maintaining closeness to the original instance while also incorporating a probabilistic plausibility term. PPCEF's unconstrained formulation allows for efficient gradient-based optimization with batch processing, leading to orders of magnitude faster computation compared to prior methods. Moreover, the unconstrained formulation of PPCEF allows for the seamless integration of future constraints tailored to specific counterfactual properties. Finally, extensive evaluations demonstrate PPCEF's superiority in generating high-quality, probabilistically plausible counterfactual explanations in high-dimensional tabular settings. This makes PPCEF a powerful tool for not only interpreting complex machine learning models but also for improving fairness, accountability, and trust in AI systems.

Meta-learning has been proposed as a promising machine learning topic in recent years, with important applications to image classification, robotics, computer games, and control systems. In this paper, we study the problem of using meta-learning to deal with uncertainty and heterogeneity in ergodic linear quadratic regulators. We integrate the zeroth-order optimization technique with a typical meta-learning method, proposing an algorithm that omits the estimation of policy Hessian, which applies to tasks of learning a set of heterogeneous but similar linear dynamic systems. The induced meta-objective function inherits important properties of the original cost function when the set of linear dynamic systems are meta-learnable, allowing the algorithm to optimize over a learnable landscape without projection onto the feasible set. We provide a convergence result for the exact gradient descent process by analyzing the boundedness and smoothness of the gradient for the meta-objective, which justify the proposed algorithm with gradient estimation error being small. We also provide a numerical example to corroborate this perspective.

This paper focuses on reducing the communication cost of federated learning by exploring generalization bounds and representation learning. We first characterize a tighter generalization bound for one-round federated learning based on local clients' generalizations and heterogeneity of data distribution (non-iid scenario). We also characterize a generalization bound in R-round federated learning and its relation to the number of local updates (local stochastic gradient descents (SGDs)). Then, based on our generalization bound analysis and our representation learning interpretation of this analysis, we show for the first time that less frequent aggregations, hence more local updates, for the representation extractor (usually corresponds to initial layers) leads to the creation of more generalizable models, particularly for non-iid scenarios. We design a novel Federated Learning with Adaptive Local Steps (FedALS) algorithm based on our generalization bound and representation learning analysis. FedALS employs varying aggregation frequencies for different parts of the model, so reduces the communication cost. The paper is followed with experimental results showing the effectiveness of FedALS.

Most methods in reinforcement learning use a Policy Gradient (PG) approach to learn a parametric stochastic policy that maps states to actions. The standard approach is to implement such a mapping via a neural network (NN) whose parameters are optimized using stochastic gradient descent. However, PG methods are prone to large policy updates that can render learning inefficient. Trust region algorithms, like Trust Region Policy Optimization (TRPO), constrain the policy update step, ensuring monotonic improvements. This paper introduces low-rank matrix-based models as an efficient alternative for estimating the parameters of TRPO algorithms. By gathering the stochastic policy's parameters into a matrix and applying matrix-completion techniques, we promote and enforce low rank. Our numerical studies demonstrate that low-rank matrix-based policy models effectively reduce both computational and sample complexities compared to NN models, while maintaining comparable aggregated rewards.

First-order methods to minimize an objective function f have played a central role in the success of machine learning. This is accompanied by a growing interest in convergence statements particularly for stochastic gradient methods in different settings. To ensure convergence to the global optimum some kind of convexity assumption on the objective function is required. Especially in machine learning problems the standard (strong) convexity assumption is nearly never fulfilled. However, it is well known that achieving convergence towards global optima is still possible under a weaker assumption, namely under the gradient domination property, often referred to as Polyak-Lojasiewicz (PL)-inequality [45]. Also in reinforcement learning, multiple results have shown that the objective function for policy gradient methods, under specific parametrizations, fulfills a weak type of gradient domination and therefore provably achieve convergence towards the global optimum [11, 21, 33, 34]. Improving the understanding of rates and optimal step size choices for stochastic first order methods is of significant interest for the machine learning and reinforcement learning community.

Robust distributed learning consists in achieving good learning performance despite the presence of misbehaving workers. State-of-the-art (SOTA) robust distributed gradient descent (Robust-DGD) methods, relying on robust aggregation, have been proven to be optimal: Their learning error matches the lower bound established under the standard heterogeneity model of $(G, B)$-gradient dissimilarity. The learning guarantee of SOTA Robust-DGD cannot be further improved when model initialization is done arbitrarily. However, we show that it is possible to circumvent the lower bound, and improve the learning performance, when the workers' gradients at model initialization are assumed to be bounded. We prove this by proposing pre-aggregation clipping of workers' gradients, using a novel scheme called adaptive robust clipping (ARC). Incorporating ARC in Robust-DGD provably improves the learning, under the aforementioned assumption on model initialization. The factor of improvement is prominent when the tolerable fraction of misbehaving workers approaches the breakdown point. ARC induces this improvement by constricting the search space, while preserving the robustness property of the original aggregation scheme at the same time. We validate this theoretical finding through exhaustive experiments on benchmark image classification tasks.

Hyperparameter tuning, particularly the selection of an appropriate learning rate in adaptive gradient training methods, remains a challenge. To tackle this challenge, in this paper, we propose a novel parameter-free optimizer, \textsc{AdamG} (Adam with the golden step size), designed to automatically adapt to diverse optimization problems without manual tuning. The core technique underlying \textsc{AdamG} is our golden step size derived for the AdaGrad-Norm algorithm, which is expected to help AdaGrad-Norm preserve the tuning-free convergence and approximate the optimal step size in expectation w.r.t. various optimization scenarios. To better evaluate tuning-free performance, we propose a novel evaluation criterion, \textit{reliability}, to comprehensively assess the efficacy of parameter-free optimizers in addition to classical performance criteria. Empirical results demonstrate that compared with other parameter-free baselines, \textsc{AdamG} achieves superior performance, which is consistently on par with Adam using a manually tuned learning rate across various optimization tasks.