Where data is available, it is desirable in geostatistical modelling to make use of additional covariates, for example terrain data, in order to improve prediction accuracy in the modelling task. While elevation itself may be important, additional explanatory power for any given problem can be sought (but not necessarily found) by filtering digital elevation models to extract higher-order derivatives such as slope angles, curvatures, and roughness. In essence, it would be beneficial to extract as much task-relevant information as possible from the elevation grid. However, given the complexities of the natural world, chance dictates that the use of 'off-the-shelf' filters is unlikely to derive covariates that provide strong explanatory power to the target variable at hand, and any attempt to manually design informative covariates is likely to be a trial-and-error process -- not optimal. In this paper we present a solution to this problem in the form of a deep learning approach to automatically deriving optimal task-specific terrain texture covariates from a standard SRTM 90m gridded digital elevation model (DEM). For our target variables we use point-sampled geochemical data from the British Geological Survey: concentrations of potassium, calcium and arsenic in stream sediments. We find that our deep learning approach produces covariates for geostatistical modelling that have surprisingly strong explanatory power on their own, with R-squared values around 0.6 for all three elements (with arsenic on the log scale). These results are achieved without the neural network being provided with easting, northing, or absolute elevation as inputs, and purely reflect the capacity of our deep neural network to extract task-specific information from terrain texture. We hope that these results will inspire further investigation into the capabilities of deep learning within geostatistical applications.

For many systems in science and engineering, the governing differential equation is either not known or known in an approximate sense. Analyses and design of such systems are governed by data collected from the field and/or laboratory experiments. This challenging scenario is further worsened when data-collection is expensive and time-consuming. To address this issue, this paper presents a novel multi-fidelity physics informed deep neural network (MF-PIDNN). The framework proposed is particularly suitable when the physics of the problem is known in an approximate sense (low-fidelity physics) and only a few high-fidelity data are available. MF-PIDNN blends physics informed and data-driven deep learning techniques by using the concept of transfer learning. The approximate governing equation is first used to train a low-fidelity physics informed deep neural network. This is followed by transfer learning where the low-fidelity model is updated by using the available high-fidelity data. MF-PIDNN is able to encode useful information on the physics of the problem from the {\it approximate} governing differential equation and hence, provides accurate prediction even in zones with no data. Additionally, no low-fidelity data is required for training this model. Applicability and utility of MF-PIDNN are illustrated in solving four benchmark reliability analysis problems. Case studies to illustrate interesting features of the proposed approach are also presented.

In the materials design domain, much of the data from materials calculations are stored in different heterogeneous databases. Materials databases usually have different data models. Therefore, the users have to face the challenges to find the data from adequate sources and integrate data from multiple sources. Ontologies and ontology-based techniques can address such problems as the formal representation of domain knowledge can make data more available and interoperable among different systems. In this paper, we introduce the Materials Design Ontology (MDO), which defines concepts and relations to cover knowledge in the field of materials design. MDO is designed using domain knowledge in materials science (especially in solid-state physics), and is guided by the data from several databases in the materials design field. We show the application of the MDO to materials data retrieved from well-known materials databases.

The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through Graph Neural Networks (GNNs). It is well known that both atoms and bonds significantly affect the chemical properties of a molecule, so an expressive model shall be able to exploit both node (atom) and edge (bond) information simultaneously. Guided by this observation, we present Multi-View Graph Neural Network (MV-GNN), a multi-view message passing architecture to enable more accurate predictions of molecular properties. In MV-GNN, we introduce a shared self-attentive readout component and disagreement loss to stabilize the training process. This readout component also renders the whole architecture interpretable. We further boost the expressive power of MV-GNN by proposing a cross-dependent message passing scheme that enhances information communication of the two views, which results in the MV-GNN^cross variant. Lastly, we theoretically justify the expressiveness of the two proposed models in terms of distinguishing non-isomorphism graphs. Extensive experiments demonstrate that MV-GNN models achieve remarkably superior performance over the state-of-the-art models on a variety of challenging benchmarks. Meanwhile, visualization results of the node importance are consistent with prior knowledge, which confirms the interpretability power of MV-GNN models.

Logged forests cover four million square kilometres of the tropics and restoring these forests is essential if we are to avoid the worst impacts of climate change, yet monitoring recovery is challenging. Tracking the abundance of visually identifiable, early-successional species enables successional status and thereby restoration progress to be evaluated. Here we present a new pipeline, SLIC-UAV, for processing Unmanned Aerial Vehicle (UAV) imagery to map early-successional species in tropical forests. The pipeline is novel because it comprises: (a) a time-efficient approach for labelling crowns from UAV imagery; (b) machine learning of species based on spectral and textural features within individual tree crowns, and (c) automatic segmentation of orthomosaiced UAV imagery into 'superpixels', using Simple Linear Iterative Clustering (SLIC). Creating superpixels reduces the dataset's dimensionality and focuses prediction onto clusters of pixels, greatly improving accuracy. To demonstrate SLIC-UAV, support vector machines and random forests were used to predict the species of hand-labelled crowns in a restoration concession in Indonesia. Random forests were most accurate at discriminating species for whole crowns, with accuracy ranging from 79.3% when mapping five common species, to 90.5% when mapping the three most visually-distinctive species. In contrast, support vector machines proved better for labelling automatically segmented superpixels, with accuracy ranging from 74.3% to 91.7% for the same species. Models were extended to map species across 100 hectares of forest. The study demonstrates the power of SLIC-UAV for mapping characteristic early-successional tree species as an indicator of successional stage within tropical forest restoration areas. Continued effort is needed to develop easy-to-implement and low-cost technology to improve the affordability of project management.

Climate change is seen as the biggest challenge to the future of human life on Earth, and understanding the scientific language used to describe it can sometimes feel just as difficult. But help is at hand. Use our translator tool to find out what some of the words and phrases relating to climate change mean. Keeping the rise in global average temperature below 1.5 degrees Celsius will avoid the worst impacts of climate change, scientists say.

Companies have considered adoption of various high-level artificial intelligence (AI) principles for responsible AI, but there is less clarity on how to implement these principles as organizational practices. This paper reviews the principles-to-practices gap. We outline five explanations for this gap ranging from a disciplinary divide to an overabundance of tools. In turn, we argue that an impact assessment framework which is broad, operationalizable, flexible, iterative, guided, and participatory is a promising approach to close the principles-to-practices gap. Finally, to help practitioners with applying these recommendations, we review a case study of AI's use in forest ecosystem restoration, demonstrating how an impact assessment framework can translate into effective and responsible AI practices.

Ever since the 1930s when scientists, namely Hans Bethe, discovered that nuclear fusion was possible, researchers strived to initiate and control fusion reactions to produce useful energy on Earth. The best example of a fusion reaction is in the middle of stars like the Sun where hydrogen atoms are fused together to make helium releasing a lot of energy that powers the heat and light of the star. On Earth, scientists need to heat and control plasma, an ionised state of matter similar to gas, to cause particles to fuse and release their energy. Unfortunately, it is very difficult to start fusion reactions on Earth, as they require conditions similar to the Sun, very high temperature and pressure, and scientists have been trying to find a solution for decades. In May 2019, a workshop detailing how fusion could be advanced using machine learning was held that was jointly supported by the Department of Energy Offices of Fusion Energy Science (FES) and Advanced Scientific Computing Research (ASCR).

What do Ted Cruz, Neil deGrasse Tyson and Goldman Sachs all have in common? They predict that the world's first trillionaire will make their innumerable fortune in space. While Cruz is not precisely sure how this will come to be, Tyson and Goldman Sachs believe that the gateway to this immense wealth is through mining asteroids. The reason why space mining is so sought after is due to what is happening here on Earth. Based on known terrestrial reserves and estimates of the growing consumption in countries, essential elements needed for modern industry and food production (such as lead, phosphorus and gold) could be exhausted within the next 60 years.

The molecular dipole moment ($\boldsymbol{\mu}$) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly from high-level quantum mechanical calculations, making it an ideal target for machine learning (ML). In this work, we choose to represent this quantity with a physically inspired ML model that captures two distinct physical effects: local atomic polarization is captured within the symmetry-adapted Gaussian process regression (SA-GPR) framework, which assigns a (vector) dipole moment to each atom, while movement of charge across the entire molecule is captured by assigning a partial (scalar) charge to each atom. The resulting "MuML" models are fitted together to reproduce molecular $\boldsymbol{\mu}$ computed using high-level coupled-cluster theory (CCSD) and density functional theory (DFT) on the QM7b dataset. The combined model shows excellent transferability when applied to a showcase dataset of larger and more complex molecules, approaching the accuracy of DFT at a small fraction of the computational cost. We also demonstrate that the uncertainty in the predictions can be estimated reliably using a calibrated committee model. The ultimate performance of the models depends, however, on the details of the system at hand, with the scalar model being clearly superior when describing large molecules whose dipole is almost entirely generated by charge separation. These observations point to the importance of simultaneously accounting for the local and non-local effects that contribute to $\boldsymbol{\mu}$; further, they define a challenging task to benchmark future models, particularly those aimed at the description of condensed phases.