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Recent strides in nonlinear model predictive control (NMPC) underscore a dependence on numerical advancements to efficiently and accurately solve large-scale problems. Given the substantial number of variables characterizing typical whole-body optimal control (OC) problems - often numbering in the thousands - exploiting the sparse structure of the numerical problem becomes crucial to meet computational demands, typically in the range of a few milliseconds. Addressing the linear-quadratic regulator (LQR) problem is a fundamental building block for computing Newton or Sequential Quadratic Programming (SQP) steps in direct optimal control methods. This paper concentrates on equality-constrained problems featuring implicit system dynamics and dual regularization, a characteristic of advanced interiorpoint or augmented Lagrangian solvers. Here, we introduce a parallel algorithm for solving an LQR problem with dual regularization. Leveraging a rewriting of the LQR recursion through block elimination, we first enhanced the efficiency of the serial algorithm and then subsequently generalized it to handle parametric problems. This extension enables us to split decision variables and solve multiple subproblems concurrently. Our algorithm is implemented in our nonlinear numerical optimal control library ALIGATOR. It showcases improved performance over previous serial formulations and we validate its efficacy by deploying it in the model predictive control of a real quadruped robot.

We study the problem of learning good heuristic functions for classical planning tasks with neural networks based on samples represented by states with their cost-to-goal estimates. The heuristic function is learned for a state space and goal condition with the number of samples limited to a fraction of the size of the state space, and must generalize well for all states of the state space with the same goal condition. Our main goal is to better understand the influence of sample generation strategies on the performance of a greedy best-first heuristic search (GBFS) guided by a learned heuristic function. In a set of controlled experiments, we find that two main factors determine the quality of the learned heuristic: the algorithm used to generate the sample set and how close the sample estimates to the perfect cost-to-goal are. These two factors are dependent: having perfect cost-to-goal estimates is insufficient if the samples are not well distributed across the state space. We also study other effects, such as adding samples with high-value estimates. Based on our findings, we propose practical strategies to improve the quality of learned heuristics: three strategies that aim to generate more representative states and two strategies that improve the cost-to-goal estimates. Our practical strategies result in a learned heuristic that, when guiding a GBFS algorithm, increases by more than 30% the mean coverage compared to a baseline learned heuristic.

Motivated by applications in personalized medicine and individualized policymaking, there is a growing interest in techniques for quantifying treatment effect heterogeneity in terms of the conditional average treatment effect (CATE). Some of the most prominent methods for CATE estimation developed in recent years are T-Learner, DR-Learner and R-Learner. The latter two were designed to improve on the former by being Neyman-orthogonal. However, the relations between them remain unclear, and likewise the literature remains vague on whether these learners converge to a useful quantity or (functional) estimand when the underlying optimization procedure is restricted to a class of functions that does not include the CATE. In this article, we provide insight into these questions by discussing DR-Learner and R-Learner as special cases of a general class of weighted Neyman-orthogonal learners for the CATE, for which we moreover derive oracle bounds. Our results shed light on how one may construct Neyman-orthogonal learners with desirable properties, on when DR-Learner may be preferred over R-Learner (and vice versa), and on novel learners that may sometimes be preferable to either of these. Theoretical findings are confirmed using results from simulation studies on synthetic data, as well as an application in critical care medicine.

With the emergence of privacy leaks in federated learning, secure aggregation protocols that mainly adopt either homomorphic encryption or threshold secret sharing have been widely developed for federated learning to protect the privacy of the local training data of each client. However, these existing protocols suffer from many shortcomings, such as the dependence on a trusted third party, the vulnerability to clients being corrupted, low efficiency, the trade-off between security and fault tolerance, etc. To solve these disadvantages, we propose an efficient and multi-private key secure aggregation scheme for federated learning. Specifically, we skillfully modify the variant ElGamal encryption technique to achieve homomorphic addition operation, which has two important advantages: 1) The server and each client can freely select public and private keys without introducing a trust third party and 2) Compared to the variant ElGamal encryption, the plaintext space is relatively large, which is more suitable for the deep model. Besides, for the high dimensional deep model parameter, we introduce a super-increasing sequence to compress multi-dimensional data into 1-D, which can greatly reduce encryption and decryption times as well as communication for ciphertext transmission. Detailed security analyses show that our proposed scheme achieves the semantic security of both individual local gradients and the aggregated result while achieving optimal robustness in tolerating both client collusion and dropped clients. Extensive simulations demonstrate that the accuracy of our scheme is almost the same as the non-private approach, while the efficiency of our scheme is much better than the state-of-the-art homomorphic encryption-based secure aggregation schemes. More importantly, the efficiency advantages of our scheme will become increasingly prominent as the number of model parameters increases.

The success of AI models relies on the availability of large, diverse, and high-quality datasets, which can be challenging to obtain due to data scarcity, privacy concerns, and high costs. Synthetic data has emerged as a promising solution by generating artificial data that mimics real-world patterns. This paper provides an overview of synthetic data research, discussing its applications, challenges, and future directions. We present empirical evidence from prior art to demonstrate its effectiveness and highlight the importance of ensuring its factuality, fidelity, and unbiasedness. We emphasize the need for responsible use of synthetic data to build more powerful, inclusive, and trustworthy language models.

Mathematical reasoning is a fundamental aspect of human intelligence and is applicable in various fields, including science, engineering, finance, and everyday life. The development of artificial intelligence (AI) systems capable of solving math problems and proving theorems has garnered significant interest in the fields of machine learning and natural language processing. For example, mathematics serves as a testbed for aspects of reasoning that are challenging for powerful deep learning models, driving new algorithmic and modeling advances. On the other hand, recent advances in large-scale neural language models have opened up new benchmarks and opportunities to use deep learning for mathematical reasoning. In this survey paper, we review the key tasks, datasets, and methods at the intersection of mathematical reasoning and deep learning over the past decade. We also evaluate existing benchmarks and methods, and discuss future research directions in this domain.

Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to generate synthetic pathways as a Markov decision process conditioned on a target molecular embedding. This approach allows us to conduct synthesis planning in a bottom-up manner and design synthesizable molecules by decoding from optimized conditional codes, demonstrating the potential to solve both problems of design and synthesis simultaneously. The approach leverages neural networks to probabilistically model the synthetic trees, one reaction step at a time, according to reactivity rules encoded in a discrete action space of reaction templates. We train these networks on hundreds of thousands of artificial pathways generated from a pool of purchasable compounds and a list of expert-curated templates. We validate our method with (a) the recovery of molecules using conditional generation, (b) the identification of synthesizable structural analogs, and (c) the optimization of molecular structures given oracle functions relevant to drug discovery.

Data augmentation, the artificial creation of training data for machine learning by transformations, is a widely studied research field across machine learning disciplines. While it is useful for increasing the generalization capabilities of a model, it can also address many other challenges and problems, from overcoming a limited amount of training data over regularizing the objective to limiting the amount data used to protect privacy. Based on a precise description of the goals and applications of data augmentation (C1) and a taxonomy for existing works (C2), this survey is concerned with data augmentation methods for textual classification and aims to achieve a concise and comprehensive overview for researchers and practitioners (C3). Derived from the taxonomy, we divided more than 100 methods into 12 different groupings and provide state-of-the-art references expounding which methods are highly promising (C4). Finally, research perspectives that may constitute a building block for future work are given (C5).

Recent contrastive representation learning methods rely on estimating mutual information (MI) between multiple views of an underlying context. E.g., we can derive multiple views of a given image by applying data augmentation, or we can split a sequence into views comprising the past and future of some step in the sequence. Contrastive lower bounds on MI are easy to optimize, but have a strong underestimation bias when estimating large amounts of MI. We propose decomposing the full MI estimation problem into a sum of smaller estimation problems by splitting one of the views into progressively more informed subviews and by applying the chain rule on MI between the decomposed views. This expression contains a sum of unconditional and conditional MI terms, each measuring modest chunks of the total MI, which facilitates approximation via contrastive bounds. To maximize the sum, we formulate a contrastive lower bound on the conditional MI which can be approximated efficiently. We refer to our general approach as Decomposed Estimation of Mutual Information (DEMI). We show that DEMI can capture a larger amount of MI than standard non-decomposed contrastive bounds in a synthetic setting, and learns better representations in a vision domain and for dialogue generation.

Ensembles over neural network weights trained from different random initialization, known as deep ensembles, achieve state-of-the-art accuracy and calibration. The recently introduced batch ensembles provide a drop-in replacement that is more parameter efficient. In this paper, we design ensembles not only over weights, but over hyperparameters to improve the state of the art in both settings. For best performance independent of budget, we propose hyper-deep ensembles, a simple procedure that involves a random search over different hyperparameters, themselves stratified across multiple random initializations. Its strong performance highlights the benefit of combining models with both weight and hyperparameter diversity. We further propose a parameter efficient version, hyper-batch ensembles, which builds on the layer structure of batch ensembles and self-tuning networks. The computational and memory costs of our method are notably lower than typical ensembles. On image classification tasks, with MLP, LeNet, and Wide ResNet 28-10 architectures, our methodology improves upon both deep and batch ensembles.