Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses biased or unbiased molecular dynamics (MD) to generate candidate pools, aims to address this objective. Existing biased and unbiased MD-simulation methods, however, are prone to miss either rare events or extrapolative regions -- areas of the configurational space where unreliable predictions are made. This work demonstrates that MD, when biased by the MLIP's energy uncertainty, simultaneously captures extrapolative regions and rare events, which is crucial for developing uniformly accurate MLIPs. Furthermore, exploiting automatic differentiation, we enhance bias-forces-driven MD with the concept of bias stress. We employ calibrated gradient-based uncertainties to yield MLIPs with similar or, sometimes, better accuracy than ensemble-based methods at a lower computational cost. Finally, we apply uncertainty-biased MD to alanine dipeptide and MIL-53(Al), generating MLIPs that represent both configurational spaces more accurately than models trained with conventional MD.
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Conic optimization plays a crucial role in many machine learning (ML) problems. However, practical algorithms for conic constrained ML problems with large datasets are often limited to specific use cases, as stochastic algorithms for general conic optimization remain underdeveloped. To fill this gap, we introduce a stochastic interior-point method (SIPM) framework for general conic optimization, along with four novel SIPM variants leveraging distinct stochastic gradient estimators. Under mild assumptions, we establish the global convergence rates of our proposed SIPMs, which, up to a logarithmic factor, match the best-known rates in stochastic unconstrained optimization. Finally, our numerical experiments on robust linear regression, multi-task relationship learning, and clustering data streams demonstrate the effectiveness and efficiency of our approach.
Random effects meta-analysis is widely used for synthesizing studies under the assumption that underlying effects come from a normal distribution. However, under certain conditions the use of alternative distributions might be more appropriate. We conducted a systematic review to identify articles introducing alternative meta-analysis models assuming non-normal between-study distributions. We identified 27 eligible articles suggesting 24 alternative meta-analysis models based on long-tail and skewed distributions, on mixtures of distributions, and on Dirichlet process priors. Subsequently, we performed a simulation study to evaluate the performance of these models and to compare them with the standard normal model. We considered 22 scenarios varying the amount of between-study variance, the shape of the true distribution, and the number of included studies. We compared 15 models implemented in the Frequentist or in the Bayesian framework. We found small differences with respect to bias between the different models but larger differences in the level of coverage probability. In scenarios with large between-study variance, all models were substantially biased in the estimation of the mean treatment effect. This implies that focusing only on the mean treatment effect of random effects meta-analysis can be misleading when substantial heterogeneity is suspected or outliers are present.
Reinforcement learning (RL) algorithms aim to balance exploiting the current best strategy with exploring new options that could lead to higher rewards. Most common RL algorithms use undirected exploration, i.e., select random sequences of actions. Exploration can also be directed using intrinsic rewards, such as curiosity or model epistemic uncertainty. However, effectively balancing task and intrinsic rewards is challenging and often task-dependent. In this work, we introduce a framework, MaxInfoRL, for balancing intrinsic and extrinsic exploration. MaxInfoRL steers exploration towards informative transitions, by maximizing intrinsic rewards such as the information gain about the underlying task. When combined with Boltzmann exploration, this approach naturally trades off maximization of the value function with that of the entropy over states, rewards, and actions. We show that our approach achieves sublinear regret in the simplified setting of multi-armed bandits. We then apply this general formulation to a variety of off-policy model-free RL methods for continuous state-action spaces, yielding novel algorithms that achieve superior performance across hard exploration problems and complex scenarios such as visual control tasks.
The identification of individual movement characteristics sets the foundation for the assessment of personal rehabilitation progress and can provide diagnostic information on levels and stages of movement disorders. This work presents a preliminary study for differentiating individual motion patterns using a dataset of 3D upper-limb transport trajectories measured in task-space. Identifying individuals by deep time series learning can be a key step to abstracting individual motion properties. In this study, a classification accuracy of about 95% is reached for a subset of nine, and about 78% for the full set of 31 individuals. This provides insights into the separability of patient attributes by exerting a simple standardized task to be transferred to portable systems.
High-dimensional parabolic partial differential equations (PDEs) often involve large-scale Hessian matrices, which are computationally expensive for deep learning methods relying on automatic differentiation to compute derivatives. This work aims to address this issue. In the proposed method, the PDE is reformulated into a martingale formulation, which allows the computation of loss functions to be derivative-free and parallelized in time-space domain. Then, the martingale formulation is enforced using a Galerkin method via adversarial learning techniques, which eliminate the need of computing conditional expectations in the margtingale property. This method is further extended to solve Hamilton-Jacobi-Bellman (HJB) equations and the associated Stochastic optimal control problems, enabling the simultaneous solution of the value function and optimal feedback control in a derivative-free manner. Numerical results demonstrate the effectiveness and efficiency of the proposed method, capable of solving HJB equations accurately with dimensionality up to 10,000.
This study presents a novel representation learning model tailored for dynamic networks, which describes the continuously evolving relationships among individuals within a population. The problem is encapsulated in the dimension reduction topic of functional data analysis. With dynamic networks represented as matrix-valued functions, our objective is to map this functional data into a set of vector-valued functions in a lower-dimensional learning space. This space, defined as a metric functional space, allows for the calculation of norms and inner products. By constructing this learning space, we address (i) attribute learning, (ii) community detection, and (iii) link prediction and recovery of individual nodes in the dynamic network. Our model also accommodates asymmetric low-dimensional representations, enabling the separate study of nodes' regulatory and receiving roles. Crucially, the learning method accounts for the time-dependency of networks, ensuring that representations are continuous over time. The functional learning space we define naturally spans the time frame of the dynamic networks, facilitating both the inference of network links at specific time points and the reconstruction of the entire network structure without direct observation. We validated our approach through simulation studies and real-world applications. In simulations, we compared our methods link prediction performance to existing approaches under various data corruption scenarios. For real-world applications, we examined a dynamic social network replicated across six ant populations, demonstrating that our low-dimensional learning space effectively captures interactions, roles of individual ants, and the social evolution of the network. Our findings align with existing knowledge of ant colony behavior.
The construction of loss functions presents a major challenge in data-driven modeling involving weak-form operators in PDEs and gradient flows, particularly due to the need to select test functions appropriately. We address this challenge by introducing self-test loss functions, which employ test functions that depend on the unknown parameters, specifically for cases where the operator depends linearly on the unknowns. The proposed self-test loss function conserves energy for gradient flows and coincides with the expected log-likelihood ratio for stochastic differential equations. Importantly, it is quadratic, facilitating theoretical analysis of identifiability and well-posedness of the inverse problem, while also leading to efficient parametric or nonparametric regression algorithms. It is computationally simple, requiring only low-order derivatives or even being entirely derivative-free, and numerical experiments demonstrate its robustness against noisy and discrete data.
The goal of explainable Artificial Intelligence (XAI) is to generate human-interpretable explanations, but there are no computationally precise theories of how humans interpret AI generated explanations. The lack of theory means that validation of XAI must be done empirically, on a case-by-case basis, which prevents systematic theory-building in XAI. We propose a psychological theory of how humans draw conclusions from saliency maps, the most common form of XAI explanation, which for the first time allows for precise prediction of explainee inference conditioned on explanation. Our theory posits that absent explanation humans expect the AI to make similar decisions to themselves, and that they interpret an explanation by comparison to the explanations they themselves would give. Comparison is formalized via Shepard's universal law of generalization in a similarity space, a classic theory from cognitive science. A pre-registered user study on AI image classifications with saliency map explanations demonstrate that our theory quantitatively matches participants' predictions of the AI.
This dissertation studies a fundamental open challenge in deep learning theory: why do deep networks generalize well even while being overparameterized, unregularized and fitting the training data to zero error? In the first part of the thesis, we will empirically study how training deep networks via stochastic gradient descent implicitly controls the networks' capacity. Subsequently, to show how this leads to better generalization, we will derive {\em data-dependent} {\em uniform-convergence-based} generalization bounds with improved dependencies on the parameter count. Uniform convergence has in fact been the most widely used tool in deep learning literature, thanks to its simplicity and generality. Given its popularity, in this thesis, we will also take a step back to identify the fundamental limits of uniform convergence as a tool to explain generalization. In particular, we will show that in some example overparameterized settings, {\em any} uniform convergence bound will provide only a vacuous generalization bound. With this realization in mind, in the last part of the thesis, we will change course and introduce an {\em empirical} technique to estimate generalization using unlabeled data. Our technique does not rely on any notion of uniform-convergece-based complexity and is remarkably precise. We will theoretically show why our technique enjoys such precision. We will conclude by discussing how future work could explore novel ways to incorporate distributional assumptions in generalization bounds (such as in the form of unlabeled data) and explore other tools to derive bounds, perhaps by modifying uniform convergence or by developing completely new tools altogether.
We derive information-theoretic generalization bounds for supervised learning algorithms based on the information contained in predictions rather than in the output of the training algorithm. These bounds improve over the existing information-theoretic bounds, are applicable to a wider range of algorithms, and solve two key challenges: (a) they give meaningful results for deterministic algorithms and (b) they are significantly easier to estimate. We show experimentally that the proposed bounds closely follow the generalization gap in practical scenarios for deep learning.
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