While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are strictly necessary for constructing high-quality IPs. In this work, we introduce a new MLIP framework which blends the simplicity of spline-based MEAM (s-MEAM) potentials with the flexibility of a neural network (NN) architecture. The proposed framework, which we call the spline-based neural network potential (s-NNP), is a simplified version of the traditional NNP that can be used to describe complex datasets in a computationally efficient manner. We demonstrate how this framework can be used to probe the boundary between classical and ML IPs, highlighting the benefits of key architectural changes. Furthermore, we show that using spline filters for encoding atomic environments results in a readily interpreted embedding layer which can be coupled with modifications to the NN to incorporate expected physical behaviors and improve overall interpretability. Finally, we test the flexibility of the spline filters, observing that they can be shared across multiple chemical systems in order to provide a convenient reference point from which to begin performing cross-system analyses.

Model Predictive Control lacks the ability to escape local minima in nonconvex problems. Furthermore, in fast-changing, uncertain environments, the conventional warmstart, using the optimal trajectory from the last timestep, often falls short of providing an adequately close initial guess for the current optimal trajectory. This can potentially result in convergence failures and safety issues. Therefore, this paper proposes a framework for learning-aided warmstarts of Model Predictive Control algorithms. Our method leverages a neural network based multimodal predictor to generate multiple trajectory proposals for the autonomous vehicle, which are further refined by a sampling-based technique. This combined approach enables us to identify multiple distinct local minima and provide an improved initial guess. We validate our approach with Monte Carlo simulations of traffic scenarios.

Recent advancements in text-to-image (T2I) and vision-language-to-image (VL2I) generation have made significant strides. However, the generation from generalized vision-language inputs, especially involving multiple images, remains under-explored. This paper presents Kosmos-G, a model that leverages the advanced perception capabilities of Multimodal Large Language Models (MLLMs) to tackle the aforementioned challenge. Our approach aligns the output space of MLLM with CLIP using the textual modality as an anchor and performs compositional instruction tuning on curated data. Kosmos-G demonstrates a unique capability of zero-shot multi-entity subject-driven generation. Notably, the score distillation instruction tuning requires no modifications to the image decoder. This allows for a seamless substitution of CLIP and effortless integration with a myriad of U-Net techniques ranging from fine-grained controls to personalized image decoder variants. We posit Kosmos-G as an initial attempt towards the goal of "image as a foreign language in image generation."

Electrical submersible pumps (ESP) are the second most used artificial lifting equipment in the oil and gas industry due to their high flow rates and boost pressures. They often have to handle multiphase flows, which usually contain a mixture of hydrocarbons, water, and/or sediments. Given these circumstances, emulsions are commonly formed. It is a liquid-liquid flow composed of two immiscible fluids whose effective viscosity and density differ from the single phase separately. In this context, accurate modeling of ESP systems is crucial for optimizing oil production and implementing control strategies. However, real-time and direct measurement of fluid and system characteristics is often impractical due to time constraints and economy. Hence, indirect methods are generally considered to estimate the system parameters. In this paper, we formulate a machine learning model based on Physics-Informed Neural Networks (PINNs) to estimate crucial system parameters. In order to study the efficacy of the proposed PINN model, we conduct computational studies using not only simulated but also experimental data for different water-oil ratios. We evaluate the state variable's dynamics and unknown parameters for various combinations when only intake and discharge pressure measurements are available. We also study structural and practical identifiability analyses based on commonly available pressure measurements. The PINN model could reduce the requirement of expensive field laboratory tests used to estimate fluid properties.

Generative Flow Networks (GFlowNets) are amortized sampling methods that learn a distribution over discrete objects proportional to their rewards. GFlowNets exhibit a remarkable ability to generate diverse samples, yet occasionally struggle to consistently produce samples with high rewards due to over-exploration on wide sample space. This paper proposes to train GFlowNets with local search which focuses on exploiting high rewarded sample space to resolve this issue. Our main idea is to explore the local neighborhood via destruction and reconstruction guided by backward and forward policies, respectively. This allows biasing the samples toward high-reward solutions, which is not possible for a typical GFlowNet solution generation scheme which uses the forward policy to generate the solution from scratch. Extensive experiments demonstrate a remarkable performance improvement in several biochemical tasks. Generative Flow Networks (GFlowNets, Bengio et al., 2021) are a family of probabilistic models designed to learn reward-proportional distributions over objects, in particular compositional objects constructed from a sequence of actions, e.g., graphs or strings. GFlowNets distinguish themselves by aiming to produce a diverse set of highly rewarding samples (modes) (Bengio et al., 2021), which is especially beneficial in a scientific discovery process where we need to increase the number of candidates who survive even after screening by the true oracle function.

GFlowNets are probabilistic models that learn a stochastic policy that sequentially generates compositional structures, such as molecular graphs. They are trained with the objective of sampling such objects with probability proportional to the object's reward. Among GFlowNets, the temperature-conditional GFlowNets represent a family of policies indexed by temperature, and each is associated with the correspondingly tempered reward function. The major benefit of temperature-conditional GFlowNets is the controllability of GFlowNets' exploration and exploitation through adjusting temperature. We propose Learning to Scale Logits for temperature-conditional GFlowNets (LSL-GFN), a novel architectural design that greatly accelerates the training of temperature-conditional GFlowNets. It is based on the idea that previously proposed temperature-conditioning approaches introduced numerical challenges in the training of the deep network because different temperatures may give rise to very different gradient profiles and ideal scales of the policy's logits. We find that the challenge is greatly reduced if a learned function of the temperature is used to scale the policy's logits directly. We empirically show that our strategy dramatically improves the performances of GFlowNets, outperforming other baselines, including reinforcement learning and sampling methods, in terms of discovering diverse modes in multiple biochemical tasks.

Solving chance-constrained stochastic optimal control problems is a significant challenge in control. This is because no analytical solutions exist for up to a handful of special cases. A common and computationally efficient approach for tackling chance-constrained stochastic optimal control problems consists of reformulating the chance constraints as hard constraints with a constraint-tightening parameter. However, in such approaches, the choice of constraint-tightening parameter remains challenging, and guarantees can mostly be obtained assuming that the process noise distribution is known a priori. Moreover, the chance constraints are often not tightly satisfied, leading to unnecessarily high costs. This work proposes a data-driven approach for learning the constraint-tightening parameters online during control. To this end, we reformulate the choice of constraint-tightening parameter for the closed-loop as a binary regression problem. We then leverage a highly expressive \gls{gp} model for binary regression to approximate the smallest constraint-tightening parameters that satisfy the chance constraints. By tuning the algorithm parameters appropriately, we show that the resulting constraint-tightening parameters satisfy the chance constraints up to an arbitrarily small margin with high probability. Our approach yields constraint-tightening parameters that tightly satisfy the chance constraints in numerical experiments, resulting in a lower average cost than three other state-of-the-art approaches.

Multi-fidelity (MF) methods are gaining popularity for enhancing surrogate modeling and design optimization by incorporating data from various low-fidelity (LF) models. While most existing MF methods assume a fixed dataset, adaptive sampling methods that dynamically allocate resources among fidelity models can achieve higher efficiency in the exploring and exploiting the design space. However, most existing MF methods rely on the hierarchical assumption of fidelity levels or fail to capture the intercorrelation between multiple fidelity levels and utilize it to quantify the value of the future samples and navigate the adaptive sampling. To address this hurdle, we propose a framework hinged on a latent embedding for different fidelity models and the associated pre-posterior analysis to explicitly utilize their correlation for adaptive sampling. In this framework, each infill sampling iteration includes two steps: We first identify the location of interest with the greatest potential improvement using the high-fidelity (HF) model, then we search for the next sample across all fidelity levels that maximize the improvement per unit cost at the location identified in the first step. This is made possible by a single Latent Variable Gaussian Process (LVGP) model that maps different fidelity models into an interpretable latent space to capture their correlations without assuming hierarchical fidelity levels. The LVGP enables us to assess how LF sampling candidates will affect HF response with pre-posterior analysis and determine the next sample with the best benefit-to-cost ratio. Through test cases, we demonstrate that the proposed method outperforms the benchmark methods in both MF global fitting (GF) and Bayesian Optimization (BO) problems in convergence rate and robustness. Moreover, the method offers the flexibility to switch between GF and BO by simply changing the acquisition function.

In recent years, there has been significant interest in the development of machine learning-based optimization proxies for AC Optimal Power Flow (AC-OPF). Although significant progress has been achieved in predicting high-quality primal solutions, no existing learning-based approach can provide valid dual bounds for AC-OPF. This paper addresses this gap by training optimization proxies for a convex relaxation of AC-OPF. Namely, the paper considers a second-order cone (SOC) relaxation of ACOPF, and proposes a novel dual architecture that embeds a fast, differentiable (dual) feasibility recovery, thus providing valid dual bounds. The paper combines this new architecture with a self-supervised learning scheme, which alleviates the need for costly training data generation. Extensive numerical experiments on medium- and large-scale power grids demonstrate the efficiency and scalability of the proposed methodology.

Measures of power grid vulnerability are often assessed by the amount of damage an adversary can exact on the network. However, the cascading impact of such attacks is often overlooked, even though cascades are one of the primary causes of large-scale blackouts. This paper explores modifications of transmission line protection settings as candidates for adversarial attacks, which can remain undetectable as long as the network equilibrium state remains unaltered. This forms the basis of a black-box function in a Bayesian optimization procedure, where the objective is to find protection settings that maximize network degradation due to cascading. Notably, our proposed method is agnostic to the choice of the cascade simulator and its underlying assumptions. Numerical experiments reveal that, against conventional wisdom, maximally misconfiguring the protection settings of all network lines does not cause the most cascading. More surprisingly, even when the degree of misconfiguration is limited due to resource constraints, it is still possible to find settings that produce cascades comparable in severity to instances where there are no resource constraints.