For the past three years, Terry Aberhart has watched the spindly, fixed-wing drones zip across the big skies above his farm in Canada's Saskatchewan province, testing a technology that could be the future of weeding. Fitted with an artificial intelligence system, the drones are designed by local startup Precision AI to spot, identify and kill the weeds without drenching the entire crop in chemicals. "I'm on the list for one of the first machines when they become available," says Aberhart, a sustainable farming enthusiast. "The current technology is designed for maximum coverage and to hit everything in the field." This could be due to a conflict with your ad-blocking or security software.

We present a novel neural network architecture using self-attention, the Wavefunction Transformer (Psiformer), which can be used as an approximation (or Ansatz) for solving the many-electron Schr\"odinger equation, the fundamental equation for quantum chemistry and material science. This equation can be solved from first principles, requiring no external training data. In recent years, deep neural networks like the FermiNet and PauliNet have been used to significantly improve the accuracy of these first-principle calculations, but they lack an attention-like mechanism for gating interactions between electrons. Here we show that the Psiformer can be used as a drop-in replacement for these other neural networks, often dramatically improving the accuracy of the calculations. On larger molecules especially, the ground state energy can be improved by dozens of kcal/mol, a qualitative leap over previous methods. This demonstrates that self-attention networks can learn complex quantum mechanical correlations between electrons, and are a promising route to reaching unprecedented accuracy in chemical calculations on larger systems.

The quality of air is closely linked with the life quality of humans, plantations, and wildlife. It needs to be monitored and preserved continuously. Transportations, industries, construction sites, generators, fireworks, and waste burning have a major percentage in degrading the air quality. These sources are required to be used in a safe and controlled manner. Using traditional laboratory analysis or installing bulk and expensive models every few miles is no longer efficient. Smart devices are needed for collecting and analyzing air data. The quality of air depends on various factors, including location, traffic, and time. Recent researches are using machine learning algorithms, big data technologies, and the Internet of Things to propose a stable and efficient model for the stated purpose. This review paper focuses on studying and compiling recent research in this field and emphasizes the Data sources, Monitoring, and Forecasting models. The main objective of this paper is to provide the astuteness of the researches happening to improve the various aspects of air polluting models. Further, it casts light on the various research issues and challenges also.

Catalyst layers in proton exchange membrane fuel cells consist of platinum-group-metal nanocatalysts supported on carbon aggregates, forming a porous structure through which an ionomer network percolates. The local structural character of these heterogeneous assemblies is directly linked to the mass-transport resistances and subsequent cell performance losses; its three-dimensional visualization is therefore of interest. Herein we implement deep-learning-aided cryogenic transmission electron tomography for image restoration, and we quantitatively investigate the full morphology of various catalyst layers at the local-reaction-site scale. The analysis enables computation of metrics such as the ionomer morphology, coverage and homogeneity, location of platinum on the carbon supports, and platinum accessibility to the ionomer network, with the results directly compared and validated with experimental measurements. We expect that our findings and methodology for evaluating catalyst layer architectures will contribute towards linking the morphology to transport properties and overall fuel cell performance. The catalyst layer in proton-exchange membrane fuel cells involves the complex and crucial interplay between an ionomer network and metallic nanoparticles supported on carbons, but current methods are unable to describe it with high resolution. Now electron tomography at cryogenic temperatures and deep learning algorithms are used to provide quantitative three-dimensional imaging at nanometre resolution of a fuel cell catalyst layer structure.

Lumped parameter methods aim to simplify the evolution of spatially-extended or continuous physical systems to that of a "lumped" element representative of the physical scales of the modeled system. For systems where the definition of a lumped element or its associated physics may be unknown, modeling tasks may be restricted to full-fidelity simulations of the physics of a system. In this work, we consider data-driven modeling tasks with limited point-wise measurements of otherwise continuous systems. We build upon the notion of the Universal Differential Equation (UDE) to construct data-driven models for reducing dynamics to that of a lumped parameter and inferring its properties. The flexibility of UDEs allow for composing various known physical priors suitable for application-specific modeling tasks, including lumped parameter methods. The motivating example for this work is the plunge and dwell stages for friction-stir welding; specifically, (i) mapping power input into the tool to a point-measurement of temperature and (ii) using this learned mapping for process control.

Heterogeneity and uncertainty in a composite microstructure lead to either computational bottlenecks if modeled rigorously, or to solution inaccuracies in the stress field and failure predictions if approximated. Although methods suitable for analyzing arbitrary and non-linear microstructures exist, their computational cost makes them impractical to use in large-scale structural analysis. Surrogate models or Reduced Order Models (ROM), commonly enhance efficiencies, but they are typically calibrated with a single microstructure. Homogenization methods, such as the Mori-Tanaka method, offer rapid homogenization for a wide range of constituent properties. However, simplifying assumptions, like stress and strain averaging in phases, render the consideration of both deterministic and stochastic variations in microstructure infeasible. This paper illustrates a transformer neural network architecture that captures the knowledge of various microstructures and constituents, enabling it to function as a computationally efficient homogenization surrogate model. Given an image or an abstraction of an arbitrary composite microstructure, the transformer network predicts the homogenized stress-strain response. Two methods were tested that encode features of the microstructure. The first method calculates two-point statistics of the microstructure and uses Principal Component Analysis for dimensionality reduction. The second method uses an autoencoder with a Convolutional Neural Network. Both microstructure encoding methods accurately predict the homogenized material response. The paper describes the network architecture, training and testing data generation and the performance of the transformer network under cycling and random loadings.

Recurrent Neural Networks are classes of Artificial Neural Networks that establish connections between different nodes form a directed or undirected graph for temporal dynamical analysis. In this research, the laser induced breakdown spectroscopy (LIBS) technique is used for quantitative analysis of aluminum alloys by different Recurrent Neural Network (RNN) architecture. The fundamental harmonic (1064 nm) of a nanosecond Nd:YAG laser pulse is employed to generate the LIBS plasma for the prediction of constituent concentrations of the aluminum standard samples. Here, Recurrent Neural Networks based on different networks, such as Long Short Term Memory (LSTM), Gated Recurrent Unit (GRU), Simple Recurrent Neural Network (Simple RNN), and as well as Recurrent Convolutional Networks comprising of Conv-SimpleRNN, Conv-LSTM and Conv-GRU are utilized for concentration prediction. Then a comparison is performed among prediction by classical machine learning methods of support vector regressor (SVR), the Multi Layer Perceptron (MLP), Decision Tree algorithm, Gradient Boosting Regression (GBR), Random Forest Regression (RFR), Linear Regression, and k-Nearest Neighbor (KNN) algorithm. Results showed that the machine learning tools based on Convolutional Recurrent Networks had the best efficiencies in prediction of the most of the elements among other multivariate methods.

3-D shape is important to chemistry, but how important? Machine learning works best when the inputs are simple and match the problem well. Chemistry datasets tend to be very small compared to those generally used in machine learning so we need to get the most from each datapoint. Persistent homology measures the topological shape properties of point clouds at different scales and is used in topological data analysis. Here we investigate what persistent homology captures about molecular structure and create persistent homology features (PHFs) that encode a molecule's shape whilst losing most of the symbolic detail like atom labels, valence, charge, bonds etc. We demonstrate the usefulness of PHFs on a series of chemical datasets: QM7, lipophilicity, Delaney and Tox21. PHFs work as well as the best benchmarks. PHFs are very information dense and much smaller than other encoding methods yet found, meaning ML algorithms are much more energy efficient. PHFs success despite losing a large amount of chemical detail highlights how much of chemistry can be simplified to topological shape.

Dataset augmentation is a common way to deal with small datasets; Chemistry datasets are often small. Spherical convolutional neural networks (SphNNs) and Icosahedral neural networks (IcoNNs) are a type of geometric machine learning algorithm that maintains rotational symmetry. Molecular structure has rotational invariance and is inherently 3-D, and thus we need 3-D encoding methods to input molecular structure into machine learning. In this paper I present Icospherical Chemical Objects (ICOs) that enable the encoding of 3-D data in a rotationally invariant way which works with spherical or icosahedral neural networks and allows for dataset augmentation. I demonstrate the ICO featurisation method on the following tasks: predicting general molecular properties, predicting solubility of drug like molecules and the protein binding problem and find that ICO and SphNNs perform well on all problems.

Physics-informed neural networks (PINNs) have proven a suitable mathematical scaffold for solving inverse ordinary (ODE) and partial differential equations (PDE). Typical inverse PINNs are formulated as soft-constrained multi-objective optimization problems with several hyperparameters. In this work, we demonstrate that inverse PINNs can be framed in terms of maximum-likelihood estimators (MLE) to allow explicit error propagation from interpolation to the physical model space through Taylor expansion, without the need of hyperparameter tuning. We explore its application to high-dimensional coupled ODEs constrained by differential algebraic equations that are common in transient chemical and biological kinetics. Furthermore, we show that singular-value decomposition (SVD) of the ODE coupling matrices (reaction stoichiometry matrix) provides reduced uncorrelated subspaces in which PINNs solutions can be represented and over which residuals can be projected. Finally, SVD bases serve as preconditioners for the inversion of covariance matrices in this hyperparameter-free robust application of MLE to ``kinetics-informed neural networks''.