Existing deep learning-based surrogate models facilitate efficient data generation, but fall short in uncertainty quantification, efficient parameter space exploration, and reverse prediction. In our work, we introduce SurroFlow, a novel normalizing flow-based surrogate model, to learn the invertible transformation between simulation parameters and simulation outputs. The model not only allows accurate predictions of simulation outcomes for a given simulation parameter but also supports uncertainty quantification in the data generation process. Additionally, it enables efficient simulation parameter recommendation and exploration. We integrate SurroFlow and a genetic algorithm as the backend of a visual interface to support effective user-guided ensemble simulation exploration and visualization. Our framework significantly reduces the computational costs while enhancing the reliability and exploration capabilities of scientific surrogate models.

Recent advancements in deep learning have significantly improved visual quality inspection and predictive maintenance within industrial settings. However, deploying these technologies on low-resource edge devices poses substantial challenges due to their high computational demands and the inherent complexity of Explainable AI (XAI) methods. This paper addresses these challenges by introducing a novel XAI-integrated Visual Quality Inspection framework that optimizes the deployment of semantic segmentation models on low-resource edge devices. Our framework incorporates XAI and the Large Vision Language Model to deliver human-centered interpretability through visual and textual explanations to end-users. This is crucial for end-user trust and model interpretability. We outline a comprehensive methodology consisting of six fundamental modules: base model fine-tuning, XAI-based explanation generation, evaluation of XAI approaches, XAI-guided data augmentation, development of an edge-compatible model, and the generation of understandable visual and textual explanations. Through XAI-guided data augmentation, the enhanced model incorporating domain expert knowledge with visual and textual explanations is successfully deployed on mobile devices to support end-users in real-world scenarios. Experimental results showcase the effectiveness of the proposed framework, with the mobile model achieving competitive accuracy while significantly reducing model size. This approach paves the way for the broader adoption of reliable and interpretable AI tools in critical industrial applications, where decisions must be both rapid and justifiable.

The advent of Urban Air Mobility (UAM) presents the scope for a transformative shift in the domain of urban transportation. However, its widespread adoption and economic viability depends in part on the ability to optimally schedule the fleet of aircraft across vertiports in a UAM network, under uncertainties attributed to airspace congestion, changing weather conditions, and varying demands. This paper presents a comprehensive optimization formulation of the fleet scheduling problem, while also identifying the need for alternate solution approaches, since directly solving the resulting integer nonlinear programming problem is computationally prohibitive for daily fleet scheduling. Previous work has shown the effectiveness of using (graph) reinforcement learning (RL) approaches to train real-time executable policy models for fleet scheduling. However, such policies can often be brittle on out-of-distribution scenarios or edge cases. Moreover, training performance also deteriorates as the complexity (e.g., number of constraints) of the problem increases. To address these issues, this paper presents an imitation learning approach where the RL-based policy exploits expert demonstrations yielded by solving the exact optimization using a Genetic Algorithm. The policy model comprises Graph Neural Network (GNN) based encoders that embed the space of vertiports and aircraft, Transformer networks to encode demand, passenger fare, and transport cost profiles, and a Multi-head attention (MHA) based decoder. Expert demonstrations are used through the Generative Adversarial Imitation Learning (GAIL) algorithm. Interfaced with a UAM simulation environment involving 8 vertiports and 40 aircrafts, in terms of the daily profits earned reward, the new imitative approach achieves better mean performance and remarkable improvement in the case of unseen worst-case scenarios, compared to pure RL results.

We present Cephalo, a series of multimodal vision large language models (V-LLMs) designed for materials science applications, integrating visual and linguistic data for enhanced understanding. A key innovation of Cephalo is its advanced dataset generation method. Cephalo is trained on integrated image and text data from thousands of scientific papers and science-focused Wikipedia data demonstrates can interpret complex visual scenes, generate precise language descriptions, and answer queries about images effectively. The combination of a vision encoder with an autoregressive transformer supports multimodal natural language understanding, which can be coupled with other generative methods to create an image-to-text-to-3D pipeline. To develop more capable models from smaller ones, we report both mixture-of-expert methods and model merging. We examine the models in diverse use cases that incorporate biological materials, fracture and engineering analysis, protein biophysics, and bio-inspired design based on insect behavior. Generative applications include bio-inspired designs, including pollen-inspired architected materials, as well as the synthesis of bio-inspired material microstructures from a photograph of a solar eclipse. Additional model fine-tuning with a series of molecular dynamics results demonstrate Cephalo's enhanced capabilities to accurately predict statistical features of stress and atomic energy distributions, as well as crack dynamics and damage in materials.

Machine-learning models consist of kernels, which are algorithms applying operations on tensors -- data indexed by a linear combination of natural numbers. Examples of kernels include convolutions, transpositions, and vectorial products. There are many ways to implement a kernel. These implementations form the kernel's optimization space. Kernel scheduling is the problem of finding the best implementation, given an objective function -- typically execution speed. Kernel optimizers such as Ansor, Halide, and AutoTVM solve this problem via search heuristics, which combine two phases: exploration and exploitation. The first step evaluates many different kernel optimization spaces. The latter tries to improve the best implementations by investigating a kernel within the same space. For example, Ansor combines kernel generation through sketches for exploration and leverages an evolutionary algorithm to exploit the best sketches. In this work, we demonstrate the potential to reduce Ansor's search time while enhancing kernel quality by incorporating Droplet Search, an AutoTVM algorithm, into Ansor's exploration phase. The approach involves limiting the number of samples explored by Ansor, selecting the best, and exploiting it with a coordinate descent algorithm. By applying this approach to the first 300 kernels that Ansor generates, we usually obtain better kernels in less time than if we let Ansor analyze 10,000 kernels. This result has been replicated in 20 well-known deep-learning models (AlexNet, ResNet, VGG, DenseNet, etc.) running on four architectures: an AMD Ryzen 7 (x86), an NVIDIA A100 tensor core, an NVIDIA RTX 3080 GPU, and an ARM A64FX. A patch with this combined approach was approved in Ansor in February 2024. As evidence of the generality of this search methodology, a similar patch, achieving equally good results, was submitted to TVM's MetaSchedule in June 2024.

Accurate estimate of long-term risk is critical for safe decision-making, but sampling from rare risk events and long-term trajectories can be prohibitively costly. Risk gradient can be used in many first-order techniques for learning and control methods, but gradient estimate is difficult to obtain using Monte Carlo (MC) methods because the infinitesimal divisor may significantly amplify sampling noise. Motivated by this gap, we propose an efficient method to evaluate long-term risk probabilities and their gradients using short-term samples without sufficient risk events. We first derive that four types of long-term risk probability are solutions of certain partial differential equations (PDEs). Then, we propose a physics-informed learning technique that integrates data and physics information (aforementioned PDEs). The physics information helps propagate information beyond available data and obtain provable generalization beyond available data, which in turn enables long-term risk to be estimated using short-term samples of safe events. Finally, we demonstrate in simulation that the proposed technique has improved sample efficiency, generalizes well to unseen regions, and adapts to changing system parameters.

Compared to physics-based computational manufacturing, data-driven models such as machine learning (ML) are alternative approaches to achieve smart manufacturing. However, the data-driven ML's "black box" nature has presented a challenge to interpreting its outcomes. On the other hand, governing physical laws are not effectively utilized to develop data-efficient ML algorithms. To leverage the advantages of ML and physical laws of advanced manufacturing, this paper focuses on the development of a physics-informed machine learning (PIML) model by integrating neural networks and physical laws to improve model accuracy, transparency, and generalization with case studies in laser metal deposition (LMD).

Thanks to recent advancements in accelerating non-linear model predictive control (NMPC), it is now feasible to deploy whole-body NMPC at real-time rates for humanoid robots. However, enforcing inequality constraints in real time for such high-dimensional systems remains challenging due to the need for additional iterations. This paper presents an implementation of whole-body NMPC for legged robots that provides low-accuracy solutions to NMPC with general equality and inequality constraints. Instead of aiming for highly accurate optimal solutions, we leverage the alternating direction method of multipliers to rapidly provide low-accuracy solutions to quadratic programming subproblems. Our extensive simulation results indicate that real robots often cannot benefit from highly accurate solutions due to dynamics discretization errors, inertial modeling errors and delays. We incorporate control barrier functions (CBFs) at the initial timestep of the NMPC for the self-collision constraints, resulting in up to a 26-fold reduction in the number of self-collisions without adding computational burden. The controller is reliably deployed on hardware at 90 Hz for a problem involving 32 timesteps, 2004 variables, and 3768 constraints. The NMPC delivers sufficiently accurate solutions, enabling the MIT Humanoid to plan complex crossed-leg and arm motions that enhance stability when walking and recovering from significant disturbances.

Graph neural networks (GNNs) have been shown to be astonishingly capable models for molecular property prediction, particularly as surrogates for expensive density functional theory calculations of relaxed energy for novel material discovery. However, one limitation of GNNs in this context is the lack of useful uncertainty prediction methods, as this is critical to the material discovery pipeline. In this work, we show that uncertainty quantification for relaxed energy calculations is more complex than uncertainty quantification for other kinds of molecular property prediction, due to the effect that structure optimizations have on the error distribution. We propose that distribution-free techniques are more useful tools for assessing calibration, recalibrating, and developing uncertainty prediction methods for GNNs performing relaxed energy calculations. We also develop a relaxed energy task for evaluating uncertainty methods for equivariant GNNs, based on distribution-free recalibration and using the Open Catalyst Project dataset. We benchmark a set of popular uncertainty prediction methods on this task, and show that latent distance methods, with our novel improvements, are the most well-calibrated and economical approach for relaxed energy calculations. Finally, we demonstrate that our latent space distance method produces results which align with our expectations on a clustering example, and on specific equation of state and adsorbate coverage examples from outside the training dataset.

Natural gas demand is a crucial factor for predicting natural gas prices and thus has a direct influence on the power system. However, existing methods face challenges in assessing the impact of shocks, such as the outbreak of the Russian-Ukrainian war. In this context, we apply deep neural network-based Granger causality to identify important drivers of natural gas demand. Furthermore, the resulting dependencies are used to construct a counterfactual case without the outbreak of the war, providing a quantifiable estimate of the overall effect of the shock on various German energy sectors. The code and dataset are available at https://github.com/bonaldli/CausalEnergy.