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Q-learning is widely recognized as an effective approach for synthesizing controllers to achieve specific goals. However, handling challenges posed by continuous state-action spaces remains an ongoing research focus. This paper presents a systematic analysis that highlights a major drawback in space discretization methods. To address this challenge, the paper proposes a symbolic model that represents behavioral relations, such as alternating simulation from abstraction to the controlled system. This relation allows for seamless application of the synthesized controller based on abstraction to the original system. Introducing a novel Q-learning technique for symbolic models, the algorithm yields two Q-tables encoding optimal policies. Theoretical analysis demonstrates that these Q-tables serve as both upper and lower bounds on the Q-values of the original system with continuous spaces. Additionally, the paper explores the correlation between the parameters of the space abstraction and the loss in Q-values. The resulting algorithm facilitates achieving optimality within an arbitrary accuracy, providing control over the trade-off between accuracy and computational complexity. The obtained results provide valuable insights for selecting appropriate learning parameters and refining the controller. The engineering relevance of the proposed Q-learning based symbolic model is illustrated through two case studies.

Guidance on how to validate computational text-based measures of social constructs is fragmented. While researchers generally acknowledge the importance of validating text-based measures, they often lack a shared vocabulary and a unified framework to do so. This paper introduces ValiText, a new validation framework designed to assist scholars in validly measuring social constructs in textual data. The framework is built on a conceptual foundation of validity in the social sciences, strengthened by an empirical review of validation practices in the social sciences and consultations with experts. Ultimately, ValiText prescribes researchers to demonstrate three types of validation evidence: substantive evidence (outlining the theoretical underpinning of the measure), structural evidence (examining the properties of the text model and its output) and external evidence (testing for how the measure relates to independent information). The framework is further supplemented by a checklist of validation steps, offering practical guidance in the form of documentation sheets that guide researchers in the validation process.

We demonstrate a multi-fidelity (MF) machine learning ensemble framework for the inverse design of photonic surfaces, trained on a dataset of 11,759 samples that we fabricate using high throughput femtosecond laser processing. The MF ensemble combines an initial low fidelity model for generating design solutions, with a high fidelity model that refines these solutions through local optimization. The combined MF ensemble can generate multiple disparate sets of laser-processing parameters that can each produce the same target input spectral emissivity with high accuracy (root mean squared errors < 2%). SHapley Additive exPlanations analysis shows transparent model interpretability of the complex relationship between laser parameters and spectral emissivity. Finally, the MF ensemble is experimentally validated by fabricating and evaluating photonic surface designs that it generates for improved efficiency energy harvesting devices. Our approach provides a powerful tool for advancing the inverse design of photonic surfaces in energy harvesting applications.

Deep learning models can extract predictive and actionable information from complex inputs. The richer the inputs, the better these models usually perform. However, models that leverage rich inputs (e.g., multi-modality) can be difficult to deploy widely, because some inputs may be missing at inference. Current popular solutions to this problem include marginalization, imputation, and training multiple models. Marginalization can obtain calibrated predictions but it is computationally costly and therefore only feasible for low dimensional inputs. Imputation may result in inaccurate predictions because it employs point estimates for missing variables and does not work well for high dimensional inputs (e.g., images). Training multiple models whereby each model takes different subsets of inputs can work well but requires knowing missing input patterns in advance. Furthermore, training and retaining multiple models can be costly. We propose an efficient way to learn both the conditional distribution using full inputs and the marginal distributions. Our method, Knockout, randomly replaces input features with appropriate placeholder values during training. We provide a theoretical justification of Knockout and show that it can be viewed as an implicit marginalization strategy. We evaluate Knockout in a wide range of simulations and real-world datasets and show that it can offer strong empirical performance.

In recent years, reinforcement learning (RL) has emerged as a valuable tool in drug design, offering the potential to propose and optimize molecules with desired properties. However, striking a balance between capabilities, flexibility, reliability, and efficiency remains challenging due to the complexity of advanced RL algorithms and the significant reliance on specialized code. In this work, we introduce ACEGEN, a comprehensive and streamlined toolkit tailored for generative drug design, built using TorchRL, a modern RL library that offers thoroughly tested reusable components. We validate ACEGEN by benchmarking against other published generative modeling algorithms and show comparable or improved performance. We also show examples of ACEGEN applied in multiple drug discovery case studies. ACEGEN is accessible at \url{//github.com/acellera/acegen-open} and available for use under the MIT license.

This paper introduces the Lagrange Policy for Continuous Actions (LPCA), a reinforcement learning algorithm specifically designed for weakly coupled MDP problems with continuous action spaces. LPCA addresses the challenge of resource constraints dependent on continuous actions by introducing a Lagrange relaxation of the weakly coupled MDP problem within a neural network framework for Q-value computation. This approach effectively decouples the MDP, enabling efficient policy learning in resource-constrained environments. We present two variations of LPCA: LPCA-DE, which utilizes differential evolution for global optimization, and LPCA-Greedy, a method that incrementally and greadily selects actions based on Q-value gradients. Comparative analysis against other state-of-the-art techniques across various settings highlight LPCA's robustness and efficiency in managing resource allocation while maximizing rewards.

Federated learning (FL) based on the centralized design faces both challenges regarding the trust issue and a single point of failure. To alleviate these issues, blockchain-aided decentralized FL (BDFL) introduces the decentralized network architecture into the FL training process, which can effectively overcome the defects of centralized architecture. However, deploying BDFL in wireless networks usually encounters challenges such as limited bandwidth, computing power, and energy consumption. Driven by these considerations, a dynamic stochastic optimization problem is formulated to minimize the average training delay by jointly optimizing the resource allocation and client selection under the constraints of limited energy budget and client participation. We solve the long-term mixed integer non-linear programming problem by employing the tool of Lyapunov optimization and thereby propose the dynamic resource allocation and client scheduling BDFL (DRC-BDFL) algorithm. Furthermore, we analyze the learning performance of DRC-BDFL and derive an upper bound for convergence regarding the global loss function. Extensive experiments conducted on SVHN and CIFAR-10 datasets demonstrate that DRC-BDFL achieves comparable accuracy to baseline algorithms while significantly reducing the training delay by 9.24% and 12.47%, respectively.

Diffusion models have emerged as effective distribution estimators in vision, language, and reinforcement learning, but their use as priors in downstream tasks poses an intractable posterior inference problem. This paper studies amortized sampling of the posterior over data, $\mathbf{x}\sim p^{\rm post}(\mathbf{x})\propto p(\mathbf{x})r(\mathbf{x})$, in a model that consists of a diffusion generative model prior $p(\mathbf{x})$ and a black-box constraint or likelihood function $r(\mathbf{x})$. We state and prove the asymptotic correctness of a data-free learning objective, relative trajectory balance, for training a diffusion model that samples from this posterior, a problem that existing methods solve only approximately or in restricted cases. Relative trajectory balance arises from the generative flow network perspective on diffusion models, which allows the use of deep reinforcement learning techniques to improve mode coverage. Experiments illustrate the broad potential of unbiased inference of arbitrary posteriors under diffusion priors: in vision (classifier guidance), language (infilling under a discrete diffusion LLM), and multimodal data (text-to-image generation). Beyond generative modeling, we apply relative trajectory balance to the problem of continuous control with a score-based behavior prior, achieving state-of-the-art results on benchmarks in offline reinforcement learning.

The simulation of many complex phenomena in engineering and science requires solving expensive, high-dimensional systems of partial differential equations (PDEs). To circumvent this, reduced-order models (ROMs) have been developed to speed up computations. However, when governing equations are unknown or partially known, typically ROMs lack interpretability and reliability of the predicted solutions. In this work we present a data-driven, non-intrusive framework for building ROMs where the latent variables and dynamics are identified in an interpretable manner and uncertainty is quantified. Starting from a limited amount of high-dimensional, noisy data the proposed framework constructs an efficient ROM by leveraging variational autoencoders for dimensionality reduction along with a newly introduced, variational version of sparse identification of nonlinear dynamics (SINDy), which we refer to as Variational Identification of Nonlinear Dynamics (VINDy). In detail, the method consists of Variational Encoding of Noisy Inputs (VENI) to identify the distribution of reduced coordinates. Simultaneously, we learn the distribution of the coefficients of a pre-determined set of candidate functions by VINDy. Once trained offline, the identified model can be queried for new parameter instances and new initial conditions to compute the corresponding full-time solutions. The probabilistic setup enables uncertainty quantification as the online testing consists of Variational Inference naturally providing Certainty Intervals (VICI). In this work we showcase the effectiveness of the newly proposed VINDy method in identifying interpretable and accurate dynamical system for the R\"ossler system with different noise intensities and sources. Then the performance of the overall method - named VENI, VINDy, VICI - is tested on PDE benchmarks including structural mechanics and fluid dynamics.

When and why can a neural network be successfully trained? This article provides an overview of optimization algorithms and theory for training neural networks. First, we discuss the issue of gradient explosion/vanishing and the more general issue of undesirable spectrum, and then discuss practical solutions including careful initialization and normalization methods. Second, we review generic optimization methods used in training neural networks, such as SGD, adaptive gradient methods and distributed methods, and theoretical results for these algorithms. Third, we review existing research on the global issues of neural network training, including results on bad local minima, mode connectivity, lottery ticket hypothesis and infinite-width analysis.