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HypBO: Expert-Guided Chemist-in-the-Loop Bayesian Search for New Materials

arXiv.org Artificial Intelligence

Robotics and automation offer massive accelerations for solving intractable, multivariate scientific problems such as materials discovery, but the available search spaces can be dauntingly large. Bayesian optimization (BO) has emerged as a popular sample-efficient optimization engine, thriving in tasks where no analytic form of the target function/property is known. Here we exploit expert human knowledge in the form of hypotheses to direct Bayesian searches more quickly to promising regions of chemical space. Previous methods have used underlying distributions derived from existing experimental measurements, which is unfeasible for new, unexplored scientific tasks. Also, such distributions cannot capture intricate hypotheses. Our proposed method, which we call HypBO, uses expert human hypotheses to generate an improved seed of samples. Unpromising seeds are automatically discounted, while promising seeds are used to augment the surrogate model data, thus achieving better-informed sampling. This process continues in a global versus local search fashion, organized in a bilevel optimization framework. We validate the performance of our method on a range of synthetic functions and demonstrate its practical utility on a real chemical design task where the use of expert hypotheses accelerates the search performance significantly.


Self-Supervised Knowledge-Driven Deep Learning for 3D Magnetic Inversion

arXiv.org Artificial Intelligence

The magnetic inversion method is one of the non-destructive geophysical methods, which aims to estimate the subsurface susceptibility distribution from surface magnetic anomaly data. Recently, supervised deep learning methods have been widely utilized in lots of geophysical fields including magnetic inversion. However, these methods rely heavily on synthetic training data, whose performance is limited since the synthetic data is not independently and identically distributed with the field data. Thus, we proposed to realize magnetic inversion by self-supervised deep learning. The proposed self-supervised knowledge-driven 3D magnetic inversion method (SSKMI) learns on the target field data by a closed loop of the inversion and forward models. Given that the parameters of the forward model are preset, SSKMI can optimize the inversion model by minimizing the mean absolute error between observed and re-estimated surface magnetic anomalies. Besides, there is a knowledge-driven module in the proposed inversion model, which makes the deep learning method more explicable. Meanwhile, comparative experiments demonstrate that the knowledge-driven module can accelerate the training of the proposed method and achieve better results. Since magnetic inversion is an ill-pose task, SSKMI proposed to constrain the inversion model by a guideline in the auxiliary loop. The experimental results demonstrate that the proposed method is a reliable magnetic inversion method with outstanding performance.


Neural oscillators for magnetic hysteresis modeling

arXiv.org Artificial Intelligence

Hysteresis is a ubiquitous phenomenon in science and engineering; its modeling and identification are crucial for understanding and optimizing the behavior of various systems. We develop an ordinary differential equation-based recurrent neural network (RNN) approach to model and quantify the hysteresis, which manifests itself in sequentiality and history-dependence. Our neural oscillator, HystRNN, draws inspiration from coupled-oscillatory RNN and phenomenological hysteresis models to update the hidden states. The performance of HystRNN is evaluated to predict generalized scenarios, involving first-order reversal curves and minor loops. The findings show the ability of HystRNN to generalize its behavior to previously untrained regions, an essential feature that hysteresis models must have. This research highlights the advantage of neural oscillators over the traditional RNN-based methods in capturing complex hysteresis patterns in magnetic materials, where traditional rate-dependent methods are inadequate to capture intrinsic nonlinearity.


Finite Element Analysis and Machine Learning Guided Design of Carbon Fiber Organosheet-based Battery Enclosures for Crashworthiness

arXiv.org Artificial Intelligence

Carbon fiber composite can be a potential candidate for replacing metal-based battery enclosures of current electric vehicles (E.V.s) owing to its better strength-to-weight ratio and corrosion resistance. However, the strength of carbon fiber-based structures depends on several parameters that should be carefully chosen. In this work, we implemented high throughput finite element analysis (FEA) based thermoforming simulation to virtually manufacture the battery enclosure using different design and processing parameters. Subsequently, we performed virtual crash simulations to mimic a side pole crash to evaluate the crashworthiness of the battery enclosures. This high throughput crash simulation dataset was utilized to build predictive models to understand the crashworthiness of an unknown set. Our machine learning (ML) models showed excellent performance (R2 > 0.97) in predicting the crashworthiness metrics, i.e., crush load efficiency, absorbed energy, intrusion, and maximum deceleration during a crash. We believe that this FEA-ML work framework will be helpful in down select process parameters for carbon fiber-based component design and can be transferrable to other manufacturing technologies.


Multi-Source Domain Adaptation for Cross-Domain Fault Diagnosis of Chemical Processes

arXiv.org Artificial Intelligence

Fault diagnosis is an essential component in process supervision. Indeed, it determines which kind of fault has occurred, given that it has been previously detected, allowing for appropriate intervention. Automatic fault diagnosis systems use machine learning for predicting the fault type from sensor readings. Nonetheless, these models are sensible to changes in the data distributions, which may be caused by changes in the monitored process, such as changes in the mode of operation. This scenario is known as Cross-Domain Fault Diagnosis (CDFD). We provide an extensive comparison of single and multi-source unsupervised domain adaptation (SSDA and MSDA respectively) algorithms for CDFD. We study these methods in the context of the Tennessee-Eastmann Process, a widely used benchmark in the chemical industry. We show that using multiple domains during training has a positive effect, even when no adaptation is employed. As such, the MSDA baseline improves over the SSDA baseline classification accuracy by 23% on average. In addition, under the multiple-sources scenario, we improve classification accuracy of the no adaptation setting by 8.4% on average.


What Stone-Carving Robots Tell Us About the Architecture of the Future

Slate

Last week, a pair of videos circulating on social media caught my eye. Each showed a robotic arm milling a block of marble into a fine, classical sculpture. Never stand behind a robot arm. Unless you're a trained professional. One of these cyborg sculptors belongs to Robotor, a company based in Carrara, Italy.


Mobility-Aware Computation Offloading for Swarm Robotics using Deep Reinforcement Learning

arXiv.org Artificial Intelligence

Swarm robotics is envisioned to automate a large number of dirty, dangerous, and dull tasks. Robots have limited energy, computation capability, and communication resources. Therefore, current swarm robotics have a small number of robots, which can only provide limited spatio-temporal information. In this paper, we propose to leverage the mobile edge computing to alleviate the computation burden. We develop an effective solution based on a mobility-aware deep reinforcement learning model at the edge server side for computing scheduling and resource. Our results show that the proposed approach can meet delay requirements and guarantee computation precision by using minimum robot energy.


Embedded Object Detection and Mapping in Soft Materials Using Optical Tactile Sensing

arXiv.org Artificial Intelligence

In this paper, we present a methodology that uses an optical tactile sensor for efficient tactile exploration of embedded objects within soft materials. The methodology consists of an exploration phase, where a probabilistic estimate of the location of the embedded objects is built using a Bayesian approach. The exploration phase is then followed by a mapping phase which exploits the probabilistic map to reconstruct the underlying topography of the workspace by sampling in more detail regions where there is expected to be embedded objects. To demonstrate the effectiveness of the method, we tested our approach on an experimental setup that consists of a series of quartz beads located underneath a polyethylene foam that prevents direct observation of the configuration and requires the use of tactile exploration to recover the location of the beads. We show the performance of our methodology using ten different configurations of the beads where the proposed approach is able to approximate the underlying configuration. We benchmark our results against a random sampling policy.


IVP-VAE: Modeling EHR Time Series with Initial Value Problem Solvers

arXiv.org Artificial Intelligence

Continuous-time models such as Neural ODEs and Neural Flows have shown promising results in analyzing irregularly sampled time series frequently encountered in electronic health records. Based on these models, time series are typically processed with a hybrid of an initial value problem (IVP) solver and a recurrent neural network within the variational autoencoder architecture. Sequentially solving IVPs makes such models computationally less efficient. In this paper, we propose to model time series purely with continuous processes whose state evolution can be approximated directly by IVPs. This eliminates the need for recurrent computation and enables multiple states to evolve in parallel. We further fuse the encoder and decoder with one IVP solver utilizing its invertibility, which leads to fewer parameters and faster convergence. Experiments on three real-world datasets show that the proposed method can systematically outperform its predecessors, achieve state-of-the-art results, and have significant advantages in terms of data efficiency.


An Evaluation of Three Distance Measurement Technologies for Flying Light Specks

arXiv.org Artificial Intelligence

This study evaluates the accuracy of three different types of time-of-flight sensors to measure distance. We envision the possible use of these sensors to localize swarms of flying light specks (FLSs) to illuminate objects and avatars of a metaverse. An FLS is a miniature-sized drone configured with RGB light sources. It is unable to illuminate a point cloud by itself. However, the inter-FLS relationship effect of an organizational framework will compensate for the simplicity of each individual FLS, enabling a swarm of cooperating FLSs to illuminate complex shapes and render haptic interactions. Distance between FLSs is an important criterion of the inter-FLS relationship. We consider sensors that use radio frequency (UWB), infrared light (IR), and sound (ultrasonic) to quantify this metric. Obtained results show only one sensor is able to measure distances as small as 1 cm with a high accuracy. A sensor may require a calibration process that impacts its accuracy in measuring distance.