The application of machine learning (ML) techniques in computational chemistry has led to significant advances in predicting molecular properties, accelerating drug discovery, and material design. ML models can extract hidden patterns and relationships from complex and large datasets, allowing for the prediction of various chemical properties with high accuracy. The use of such methods has enabled the discovery of molecules and materials that were previously difficult to identify. This paper introduces a new ML model based on deep learning techniques, such as a multilayer encoder and decoder architecture, for classification tasks. We demonstrate the opportunities offered by our approach by applying it to various types of input data, including organic and inorganic compounds. In particular, we developed and tested the model using the Matbench and Moleculenet benchmarks, which include crystal properties and drug design-related benchmarks. We also conduct a comprehensive analysis of vector representations of chemical compounds, shedding light on the underlying patterns in molecular data. The models used in this work exhibit a high degree of predictive power, underscoring the progress that can be made with refined machine learning when applied to molecular and material datasets. For instance, on the Tox21 dataset, we achieved an average accuracy of 96%, surpassing the previous best result by 10%. Our code is publicly available at https://github.com/dmamur/elembert.

Vision Transformer (ViT) models have recently emerged as powerful and versatile models for various visual tasks. Recently, a work called PMF has achieved promising results in few-shot image classification by utilizing pre-trained vision transformer models. However, PMF employs full fine-tuning for learning the downstream tasks, leading to significant overfitting and storage issues, especially in the remote sensing domain. In order to tackle these issues, we turn to the recently proposed parameter-efficient tuning methods, such as VPT, which updates only the newly added prompt parameters while keeping the pre-trained backbone frozen. Inspired by VPT, we propose the Meta Visual Prompt Tuning (MVP) method. Specifically, we integrate the VPT method into the meta-learning framework and tailor it to the remote sensing domain, resulting in an efficient framework for Few-Shot Remote Sensing Scene Classification (FS-RSSC). Furthermore, we introduce a novel data augmentation strategy based on patch embedding recombination to enhance the representation and diversity of scenes for classification purposes. Experiment results on the FS-RSSC benchmark demonstrate the superior performance of the proposed MVP over existing methods in various settings, such as various-way-various-shot, various-way-one-shot, and cross-domain adaptation.

We consider data-driven reachability analysis of discrete-time stochastic dynamical systems using conformal inference. We assume that we are not provided with a symbolic representation of the stochastic system, but instead have access to a dataset of $K$-step trajectories. The reachability problem is to construct a probabilistic flowpipe such that the probability that a $K$-step trajectory can violate the bounds of the flowpipe does not exceed a user-specified failure probability threshold. The key ideas in this paper are: (1) to learn a surrogate predictor model from data, (2) to perform reachability analysis using the surrogate model, and (3) to quantify the surrogate model's incurred error using conformal inference in order to give probabilistic reachability guarantees. We focus on learning-enabled control systems with complex closed-loop dynamics that are difficult to model symbolically, but where state transition pairs can be queried, e.g., using a simulator. We demonstrate the applicability of our method on examples from the domain of learning-enabled cyber-physical systems.

Autonomous robotic systems, such as quadrotors, are susceptible to actuator faults, and for the safe operation of such systems, timely detection and isolation of these faults is essential. Neural networks can be used for verification of actuator performance via online actuator fault detection with high accuracy. In this paper, we develop a novel model-free fault detection and isolation (FDI) framework for quadrotor systems using long-short-term memory (LSTM) neural network architecture. The proposed framework only uses system output data and the commanded control input and requires no knowledge of the system model. Utilizing the symmetry in quadrotor dynamics, we train the FDI for fault in just one of the motors (e.g., motor $\# 2$), and the trained FDI can predict faults in any of the motors. This reduction in search space enables us to design an FDI for partial fault as well as complete fault scenarios. Numerical experiments illustrate that the proposed NN-FDI correctly verifies the actuator performance and identifies partial as well as complete faults with over $90\%$ prediction accuracy. We also illustrate that model-free NN-FDI performs at par with model-based FDI, and is robust to model uncertainties as well as distribution shifts in input data.

Long Range (LoRa) wireless technology, characterized by low power consumption and a long communication range, is regarded as one of the enabling technologies for the Industrial Internet of Things (IIoT). However, as the network scale increases, the energy efficiency (EE) of LoRa networks decreases sharply due to severe packet collisions. To address this issue, it is essential to appropriately assign transmission parameters such as the spreading factor and transmission power for each end device (ED). However, due to the sporadic traffic and low duty cycle of LoRa networks, evaluating the system EE performance under different parameter settings is time-consuming. Therefore, we first formulate an analytical model to calculate the system EE. On this basis, we propose a transmission parameter allocation algorithm based on multiagent reinforcement learning (MALoRa) with the aim of maximizing the system EE of LoRa networks. Notably, MALoRa employs an attention mechanism to guide each ED to better learn how much ''attention'' should be given to the parameter assignments for relevant EDs when seeking to improve the system EE. Simulation results demonstrate that MALoRa significantly improves the system EE compared with baseline algorithms with an acceptable degradation in packet delivery rate (PDR).

The implementation of deep learning algorithms has brought new perspectives to plankton ecology. Emerging as an alternative approach to established methods, deep learning offers objective schemes to investigate plankton organisms in diverse environments. We provide an overview of deep-learning-based methods including detection and classification of phyto- and zooplankton images, foraging and swimming behaviour analysis, and finally ecological modelling. Deep learning has the potential to speed up the analysis and reduce the human experimental bias, thus enabling data acquisition at relevant temporal and spatial scales with improved reproducibility. We also discuss shortcomings and show how deep learning architectures have evolved to mitigate imprecise readouts. Finally, we suggest opportunities where deep learning is particularly likely to catalyze plankton research. The examples are accompanied by detailed tutorials and code samples that allow readers to apply the methods described in this review to their own data.

Control Barrier functions (CBFs) have attracted extensive attention for designing safe controllers for their deployment in real-world safety-critical systems. However, the perception of the surrounding environment is often subject to stochasticity and further distributional shift from the nominal one. In this paper, we present distributional robust CBF (DR-CBF) to achieve resilience under distributional shift while keeping the advantages of CBF, such as computational efficacy and forward invariance. To achieve this goal, we first propose a single-level convex reformulation to estimate the conditional value at risk (CVaR) of the safety constraints under distributional shift measured by a Wasserstein metric, which is by nature tri-level programming. Moreover, to construct a control barrier condition to enforce the forward invariance of the CVaR, the technique of differentiable convex programming is applied to enable differentiation through the optimization layer of CVaR estimation. We also provide an approximate variant of DR-CBF for higher-order systems. Simulation results are presented to validate the chance-constrained safety guarantee under the distributional shift in both first and second-order systems.

Safety is a core challenge of autonomous robot motion planning, especially in the presence of dynamic and uncertain obstacles. Many recent results use learning and deep learning-based motion planners and prediction modules to predict multiple possible obstacle trajectories and generate obstacle-aware ego robot plans. However, planners that ignore the inherent uncertainties in such predictions incur collision risks and lack formal safety guarantees. In this paper, we present a computationally efficient safety filtering solution to reduce the collision risk of ego robot motion plans using multiple samples of obstacle trajectory predictions. The proposed approach reformulates the collision avoidance problem by computing safe halfspaces based on obstacle sample trajectories using distributionally robust optimization (DRO) techniques. The safe halfspaces are used in a model predictive control (MPC)-like safety filter to apply corrections to the reference ego trajectory thereby promoting safer planning. The efficacy and computational efficiency of our approach are demonstrated through numerical simulations.

Nonlinear metamaterials with tailored mechanical properties have applications in engineering, medicine, robotics, and beyond. While modeling their macromechanical behavior is challenging in itself, finding structure parameters that lead to ideal approximation of high-level performance goals is a challenging task. In this work, we propose Neural Metamaterial Networks (NMN) -- smooth neural representations that encode the nonlinear mechanics of entire metamaterial families. Given structure parameters as input, NMN return continuously differentiable strain energy density functions, thus guaranteeing conservative forces by construction. Though trained on simulation data, NMN do not inherit the discontinuities resulting from topological changes in finite element meshes. They instead provide a smooth map from parameter to performance space that is fully differentiable and thus well-suited for gradient-based optimization. On this basis, we formulate inverse material design as a nonlinear programming problem that leverages neural networks for both objective functions and constraints. We use this approach to automatically design materials with desired strain-stress curves, prescribed directional stiffness and Poisson ratio profiles. We furthermore conduct ablation studies on network nonlinearities and show the advantages of our approach compared to native-scale optimization.

Offline change point detection retrospectively locates change points in a time series. Many nonparametric methods that target i.i.d. mean and variance changes fail in the presence of nonlinear temporal dependence, and model based methods require a known, rigid structure. For the at most one change point problem, we propose use of a conceptor matrix to learn the characteristic dynamics of a baseline training window with arbitrary dependence structure. The associated echo state network acts as a featurizer of the data, and change points are identified from the nature of the interactions between the features and their relationship to the baseline state. This model agnostic method can suggest potential locations of interest that warrant further study. We prove that, under mild assumptions, the method provides a consistent estimate of the true change point, and quantile estimates are produced via a moving block bootstrap of the original data. The method is evaluated with clustering metrics and Type 1 error control on simulated data, and applied to publicly available neural data from rats experiencing bouts of non-REM sleep prior to exploration of a radial maze. With sufficient spacing, the framework provides a simple extension to the sparse, multiple change point problem.