Increasing effort is put into the development of methods for learning mechanistic models from data. This task entails not only the accurate estimation of parameters but also a suitable model structure. Recent work on the discovery of dynamical systems formulates this problem as a linear equation system. Here, we explore several simulation-based optimization approaches, which allow much greater freedom in the objective formulation and weaker conditions on the available data. We show that even for relatively small stochastic population models, simultaneous estimation of parameters and structure poses major challenges for optimization procedures. Particularly, we investigate the application of the local stochastic gradient descent method, commonly used for training machine learning models. We demonstrate accurate estimation of models but find that enforcing the inference of parsimonious, interpretable models drastically increases the difficulty. We give an outlook on how this challenge can be overcome.

We study submodular optimization in adversarial context, applicable to machine learning problems such as feature selection using data susceptible to uncertainties and attacks. We focus on Stackelberg games between an attacker (or interdictor) and a defender where the attacker aims to minimize the defender's objective of maximizing a $k$-submodular function. We allow uncertainties arising from the success of attacks and inherent data noise, and address challenges due to incomplete knowledge of the probability distribution of random parameters. Specifically, we introduce Distributionally Risk-Averse $k$-Submodular Interdiction Problem (DRA $k$-SIP) and Distributionally Risk-Receptive $k$-Submodular Interdiction Problem (DRR $k$-SIP) along with finitely convergent exact algorithms for solving them. The DRA $k$-SIP solution allows risk-averse interdictor to develop robust strategies for real-world uncertainties. Conversely, DRR $k$-SIP solution suggests aggressive tactics for attackers, willing to embrace (distributional) risk to inflict maximum damage, identifying critical vulnerable components, which can be used for the defender's defensive strategies. The optimal values derived from both DRA $k$-SIP and DRR $k$-SIP offer a confidence interval-like range for the expected value of the defender's objective function, capturing distributional ambiguity. We conduct computational experiments using instances of feature selection and sensor placement problems, and Wisconsin breast cancer data and synthetic data, respectively.

Bayesian optimization is a technique for efficiently optimizing unknown functions in a black-box manner. To handle practical settings where gathering data requires use of finite resources, it is desirable to explicitly incorporate function evaluation costs into Bayesian optimization policies. To understand how to do so, we develop a previously-unexplored connection between cost-aware Bayesian optimization and the Pandora's Box problem, a decision problem from economics. The Pandora's Box problem admits a Bayesian-optimal solution based on an expression called the Gittins index, which can be reinterpreted as an acquisition function. We study the use of this acquisition function for cost-aware Bayesian optimization, and demonstrate empirically that it performs well, particularly in medium-high dimensions. We further show that this performance carries over to classical Bayesian optimization without explicit evaluation costs. Our work constitutes a first step towards integrating techniques from Gittins index theory into Bayesian optimization.

Large Language Models (LLMs) exhibit strong generalization capabilities to novel tasks when prompted with language instructions and in-context demos. Since this ability sensitively depends on the quality of prompts, various methods have been explored to automate the instruction design. While these methods demonstrated promising results, they also restricted the searched prompt to one instruction. Such simplification significantly limits their capacity, as a single demo-free instruction might not be able to cover the entire complex problem space of the targeted task. To alleviate this issue, we adopt the Mixture-of-Expert paradigm and divide the problem space into a set of sub-regions; Each sub-region is governed by a specialized expert, equipped with both an instruction and a set of demos. A two-phase process is developed to construct the specialized expert for each region: (1) demo assignment: Inspired by the theoretical connection between in-context learning and kernel regression, we group demos into experts based on their semantic similarity; (2) instruction assignment: A region-based joint search of an instruction per expert complements the demos assigned to it, yielding a synergistic effect. The resulting method, codenamed Mixture-of-Prompts (MoP), achieves an average win rate of 81% against prior arts across several major benchmarks.

Non-prehensile manipulation such as pushing is typically subject to uncertain, non-smooth dynamics. However, modeling the uncertainty of the dynamics typically results in intractable belief dynamics, making data-efficient planning under uncertainty difficult. This article focuses on the problem of efficiently generating robust open-loop pushing plans. First, we investigate how the belief over object configurations propagates through quasi-static contact dynamics. We exploit the simplified dynamics to predict the variance of the object configuration without sampling from a perturbation distribution. In a sampling-based trajectory optimization algorithm, the gain of the variance is constrained in order to enforce robustness of the plan. Second, we propose an informed trajectory sampling mechanism for drawing robot trajectories that are likely to make contact with the object. This sampling mechanism is shown to significantly improve chances of finding robust solutions, especially when making-and-breaking contacts is required. We demonstrate that the proposed approach is able to synthesize bi-manual pushing trajectories, resulting in successful long-horizon pushing maneuvers without exteroceptive feedback such as vision or tactile feedback. We furthermore deploy the proposed approach in a model-predictive control scheme, demonstrating additional robustness against unmodeled perturbations.

Drug-side effect prediction has become an essential area of research in the field of pharmacology. As the use of medications continues to rise, so does the importance of understanding and mitigating the potential risks associated with them. At present, researchers have turned to data-driven methods to predict drug-side effects. Drug-side effect prediction is a link prediction problem, and the related data can be described from various perspectives. To process these kinds of data, a multi-view method, called Multiple Kronecker RLS fusion-based link propagation (MKronRLSF-LP), is proposed. MKronRLSF-LP extends the Kron-RLS by finding the consensus partitions and multiple graph Laplacian constraints in the multi-view setting. Both of these multi-view settings contribute to a higher quality result. Extensive experiments have been conducted on drug-side effect datasets, and our empirical results provide evidence that our approach is effective and robust.

When the nonconvex problem is complicated by stochasticity, the sample complexity of stochastic first-order methods may depend linearly on the problem dimension, which is undesirable for large-scale problems. In this work, we propose dimension-insensitive stochastic first-order methods (DISFOMs) to address nonconvex optimization with expected-valued objective function. Our algorithms allow for non-Euclidean and non-smooth distance functions as the proximal terms. Under mild assumptions, we show that DISFOM using minibatches to estimate the gradient enjoys sample complexity of $ \mathcal{O} ( (\log d) / \epsilon^4 ) $ to obtain an $\epsilon$-stationary point. Furthermore, we prove that DISFOM employing variance reduction can sharpen this bound to $\mathcal{O} ( (\log d)^{2/3}/\epsilon^{10/3} )$, which perhaps leads to the best-known sample complexity result in terms of $d$. We provide two choices of the non-smooth distance functions, both of which allow for closed-form solutions to the proximal step. Numerical experiments are conducted to illustrate the dimension insensitive property of the proposed frameworks.

This paper addresses a significant gap in Autonomous Cyber Operations (ACO) literature: the absence of effective edge-blocking ACO strategies in dynamic, real-world networks. It specifically targets the cybersecurity vulnerabilities of organizational Active Directory (AD) systems. Unlike the existing literature on edge-blocking defenses which considers AD systems as static entities, our study counters this by recognizing their dynamic nature and developing advanced edge-blocking defenses through a Stackelberg game model between attacker and defender. We devise a Reinforcement Learning (RL)-based attack strategy and an RL-assisted Evolutionary Diversity Optimization-based defense strategy, where the attacker and defender improve each other strategy via parallel gameplay. To address the computational challenges of training attacker-defender strategies on numerous dynamic AD graphs, we propose an RL Training Facilitator that prunes environments and neural networks to eliminate irrelevant elements, enabling efficient and scalable training for large graphs. We extensively train the attacker strategy, as a sophisticated attacker model is essential for a robust defense. Our empirical results successfully demonstrate that our proposed approach enhances defender's proficiency in hardening dynamic AD graphs while ensuring scalability for large-scale AD.

For a control problem with multiple conflicting objectives, there exists a set of Pareto-optimal policies called the Pareto set instead of a single optimal policy. When a multi-objective control problem is continuous and complex, traditional multi-objective reinforcement learning (MORL) algorithms search for many Pareto-optimal deep policies to approximate the Pareto set, which is quite resource-consuming. In this paper, we propose a simple and resource-efficient MORL algorithm that learns a continuous representation of the Pareto set in a high-dimensional policy parameter space using a single hypernet. The learned hypernet can directly generate various well-trained policy networks for different user preferences. We compare our method with two state-of-the-art MORL algorithms on seven multi-objective continuous robot control problems. Experimental results show that our method achieves the best overall performance with the least training parameters. An interesting observation is that the Pareto set is well approximated by a curved line or surface in a high-dimensional parameter space. This observation will provide insight for researchers to design new MORL algorithms.

Recent advances in prompt optimization have notably enhanced the performance of pre-trained language models (PLMs) on downstream tasks. However, the potential of optimized prompts on domain generalization has been under-explored. To explore the nature of prompt generalization on unknown domains, we conduct pilot experiments and find that (i) Prompts gaining more attention weight from PLMs' deep layers are more generalizable and (ii) Prompts with more stable attention distributions in PLMs' deep layers are more generalizable. Thus, we offer a fresh objective towards domain-generalizable prompts optimization named "Concentration", which represents the "lookback" attention from the current decoding token to the prompt tokens, to increase the attention strength on prompts and reduce the fluctuation of attention distribution. We adapt this new objective to popular soft prompt and hard prompt optimization methods, respectively. Extensive experiments demonstrate that our idea improves comparison prompt optimization methods by 1.42% for soft prompt generalization and 2.16% for hard prompt generalization in accuracy on the multi-source domain generalization setting, while maintaining satisfying in-domain performance. The promising results validate the effectiveness of our proposed prompt optimization objective and provide key insights into domain-generalizable prompts.