Despite the recent advances in the power conversion efficiency of organic solar cells, insights into the processing-driven thermo-mechanical stability of bulk heterojunction active layers are helping to advance the field. Lehigh University engineer Ganesh Balasubramanian, like many others, wondered if there were ways to improve the design of solar cells to make them more efficient? Balasubramanian, an associate professor of Mechanical Engineering and Mechanics, studies the basic physics of the materials at the heart of solar energy conversion – the organic polymers passing electrons from molecule to molecule so they can be stored and harnessed – as well as the manufacturing processes that produce commercial solar cells. Using the Frontera supercomputer at the Texas Advanced Computing Center (TACC) – one of the most powerful on the planet – Balasubramanian and his graduate student Joydeep Munshi have been running molecular models of organic solar cell production processes, and designing a framework to determine the optimal engineering choices. "When engineers make solar cells, they mix two organic molecules in a solvent and evaporate the solvent to create a mixture which helps with the exciton conversion and electron transport," Balasubramanian said.

… consider future-facing investments for the even higher performing machines that … computing, artificial intelligence, and scientific machine learning.”.

Bell's theorem is typically understood as the proof that quantum theory is incompatible with local hidden variable models. More generally, we can see the violation of a Bell inequality as witnessing the impossibility of explaining quantum correlations with classical causal models. The violation of a Bell inequality, however, does not exclude classical models where some level of measurement dependence is allowed, that is, the choice made by observers can be correlated with the source generating the systems to be measured. Here we show that the level of measurement dependence can be quantitatively upper bounded if we arrange the Bell test within a network. Furthermore, we also prove that these results can be adapted in order to derive non-linear Bell inequalities for a large class of causal networks and to identify quantumly realizable correlations which violate them.

We study the statistical limits of uniform convergence for offline policy evaluation (OPE) problems (uniform OPE for short) with model-based methods under episodic MDP setting. Uniform OPE $\sup_\Pi|Q^\pi-\hat{Q}^\pi|<\epsilon$ (initiated by Yin et al. 2021) is a stronger measure than the point-wise (fixed policy) OPE and ensures offline policy learning when $\Pi$ contains all policies (we call it global policy class). In this paper, we establish an $\Omega(H^2 S/d_m\epsilon^2)$ lower bound (over model-based family) for the global uniform OPE, where $d_m$ is the minimal state-action distribution induced by the behavior policy. The order $S/d_m\epsilon^2$ reveals global uniform OPE task is intrinsically harder than offline policy learning due to the extra $S$ factor. Next, our main result establishes an episode complexity of $\tilde{O}(H^2/d_m\epsilon^2)$ for \emph{local} uniform convergence that applies to all \emph{near-empirically optimal} policies for the MDPs with \emph{stationary} transition. The result implies the optimal sample complexity for offline learning and separates local uniform OPE from the global case. Paramountly, the model-based method combining with our new analysis technique (singleton absorbing MDP) can be adapted to the new settings: offline task-agnostic and the offline reward-free with optimal complexity $\tilde{O}(H^2\log(K)/d_m\epsilon^2)$ ($K$ is the number of tasks) and $\tilde{O}(H^2S/d_m\epsilon^2)$ respectively, which provides a unified framework for simultaneously solving different offline RL problems.

Symbolic control techniques aim to satisfy complex logic specifications. A critical step in these techniques is the construction of a symbolic (discrete) abstraction, a finite-state system whose behaviour mimics that of a given continuous-state system. The methods used to compute symbolic abstractions, however, require knowledge of an accurate closed-form model. To generalize them to systems with unknown dynamics, we present a new data-driven approach that does not require closed-form dynamics, instead relying only the ability to evaluate successors of each state under given inputs. To provide guarantees for the learned abstraction, we use the Probably Approximately Correct (PAC) statistical framework. We first introduce a PAC-style behavioural relationship and an appropriate refinement procedure. We then show how the symbolic abstraction can be constructed to satisfy this new behavioural relationship. Moreover, we provide PAC bounds that dictate the number of data required to guarantee a prescribed level of accuracy and confidence. Finally, we present an illustrative example.

Physics-based character animation has seen significant advances in recent years with the adoption of Deep Reinforcement Learning (DRL). However, DRL-based learning methods are usually computationally expensive and their performance crucially depends on the choice of hyperparameters. Tuning hyperparameters for these methods often requires repetitive training of control policies, which is even more computationally prohibitive. In this work, we propose a novel Curriculum-based Multi-Fidelity Bayesian Optimization framework (CMFBO) for efficient hyperparameter optimization of DRL-based character control systems. Using curriculum-based task difficulty as fidelity criterion, our method improves searching efficiency by gradually pruning search space through evaluation on easier motor skill tasks. We evaluate our method on two physics-based character control tasks: character morphology optimization and hyperparameter tuning of DeepMimic. Our algorithm significantly outperforms state-of-the-art hyperparameter optimization methods applicable for physics-based character animation. In particular, we show that hyperparameters optimized through our algorithm result in at least 5x efficiency gain comparing to author-released settings in DeepMimic.

Current modeling approaches for hydrological modeling often rely on either physics-based or data-science methods, including Machine Learning (ML) algorithms. While physics-based models tend to rigid structure resulting in unrealistic parameter values in certain instances, ML algorithms establish the input-output relationship while ignoring the constraints imposed by well-known physical processes. While there is a notion that the physics model enables better process understanding and ML algorithms exhibit better predictive skills, scientific knowledge that does not add to predictive ability may be deceptive. Hence, there is a need for a hybrid modeling approach to couple ML algorithms and physics-based models in a synergistic manner. Here we develop a Physics Informed Machine Learning (PIML) model that combines the process understanding of conceptual hydrological model with predictive abilities of state-of-the-art ML models. We apply the proposed model to predict the monthly time series of the target (streamflow) and intermediate variables (actual evapotranspiration) in the Narmada river basin in India. Our results show the capability of the PIML model to outperform a purely conceptual model ($abcd$ model) and ML algorithms while ensuring the physical consistency in outputs validated through water balance analysis. The systematic approach for combining conceptual model structure with ML algorithms could be used to improve the predictive accuracy of crucial hydrological processes important for flood risk assessment.

Since the depletion of fossil fuels, the world has started to rely heavily on renewable sources of energy. With every passing year, our dependency on the renewable sources of energy is increasing exponentially. As a result, complex and hybrid generation systems are being designed and developed to meet the energy demands and ensure energy security in a country. The continual improvement in the technology and an effort towards the provision of uninterrupted power to the end-users is strongly dependent on an effective and fault resilient Operation and Maintenance (O&M) system. Ingenious algorithms and techniques are hence been introduced aiming to minimize equipment and plant downtime. Efforts are being made to develop robust Prognostic Maintenance systems that can identify the faults before they occur. To this aim, complex Data Analytics and Machine Learning (ML) techniques are being used to increase the overall efficiency of these prognostic maintenance systems. This paper provides an overview of the predictive/prognostic maintenance frameworks reported in the literature. We pay a particular focus to the approaches, challenges including data-related issues, such as the availability and quality of the data and data auditing, feature engineering, interpretability, and security issues. Being a key aspect of ML-based solutions, we also discuss some of the commonly used publicly available datasets in the domain. The paper also identifies key future research directions. We believe such detailed analysis will provide a baseline for future research in the domain.

Brief Summary: The DOE SC program in Advanced Scientific Computing Research (ASCR) hereby announces its interest in research applications to explore potentially high-impact approaches in the development and use of artificial intelligence (AI) and machine learning (ML) for scientific insights from massive data generated by simulation, experiments, and observations. PROJECT DESCRIPTION (1 page) - please use an 11 point or higher font with one inch margins.

Computational multiscale methods for analyzing and deriving constitutive responses have been used as a tool in engineering problems because of their ability to combine information at different length scales. However, their application in a nonlinear framework can be limited by high computational costs, numerical difficulties, and/or inaccuracies. In this paper, a hybrid methodology is presented which combines classical constitutive laws (model-based), a data-driven correction component, and computational multiscale approaches. A model-based material representation is locally improved with data from lower scales obtained by means of a nonlinear numerical homogenization procedure leading to a model-data-driven approach. Therefore, macroscale simulations explicitly incorporate the true microscale response, maintaining the same level of accuracy that would be obtained with online micro-macro simulations but with a computational cost comparable to classical model-driven approaches. In the proposed approach, both model and data play a fundamental role allowing for the synergistic integration between a physics-based response and a machine learning black-box. Numerical applications are implemented in two dimensions for different tests investigating both material and structural responses in large deformation.