Deep learning models that leverage large datasets are often the state of the art for modelling molecular properties. When the datasets are smaller (< 2000 molecules), it is not clear that deep learning approaches are the right modelling tool. In this work we perform an extensive study of the calibration and generalizability of probabilistic machine learning models on small chemical datasets. Using different molecular representations and models, we analyse the quality of their predictions and uncertainties in a variety of tasks (binary, regression) and datasets. We also introduce two simulated experiments that evaluate their performance: (1) Bayesian optimization guided molecular design, (2) inference on out-of-distribution data via ablated cluster splits. We offer practical insights into model and feature choice for modelling small chemical datasets, a common scenario in new chemical experiments. We have packaged our analysis into the DIONYSUS repository, which is open sourced to aid in reproducibility and extension to new datasets.

In the last decade, much work in atmospheric science has focused on spatial verification (SV) methods for gridded prediction, which overcome serious disadvantages of pixelwise verification. However, neural networks (NN) in atmospheric science are almost always trained to optimize pixelwise loss functions, even when ultimately assessed with SV methods. This establishes a disconnect between model verification during vs. after training. To address this issue, we develop spatially enhanced loss functions (SELF) and demonstrate their use for a real-world problem: predicting the occurrence of thunderstorms (henceforth, "convection") with NNs. In each SELF we use either a neighbourhood filter, which highlights convection at scales larger than a threshold, or a spectral filter (employing Fourier or wavelet decomposition), which is more flexible and highlights convection at scales between two thresholds. We use these filters to spatially enhance common verification scores, such as the Brier score. We train each NN with a different SELF and compare their performance at many scales of convection, from discrete storm cells to tropical cyclones. Among our many findings are that (a) for a low (high) risk threshold, the ideal SELF focuses on small (large) scales; (b) models trained with a pixelwise loss function perform surprisingly well; (c) however, models trained with a spectral filter produce much better-calibrated probabilities than a pixelwise model. We provide a general guide to using SELFs, including technical challenges and the final Python code, as well as demonstrating their use for the convection problem. To our knowledge this is the most in-depth guide to SELFs in the geosciences.

The GLUE benchmark contains datasets and measures to evaluate general NLP models. With many general-purpose language models available today, it is important to know how they perform across different tasks and not just a specific one. There is also a leaderboard that shows the ranking of these general purpose models on different datasets. We discuss each task briefly followed by an example. Understanding some basic metrics like accuracy, F1-score would be helpful to grasp how these models are evaluated.

I love this infographic recently floating around LinkedIn. Sorry, don't know to whom to give credit, but it does provide an interesting depiction of how senior management thinks AI works and the realities of what's required to make AI work (Figure 1). Intent is an understanding and clarification of the intended need or objective defined at the beginning of the process. Intent is the why we are on this journey. Understanding Intent requires a detailed articulation of what are you trying to accomplish (e.g., objectives, need, purpose), what are the KPIs and metrics against which you will measure progress and success, who are the different stakeholders and constituents who will be involved in the scoping and execution of business objectives, what are the key decisions that these stakeholders need to make in support of the objectives and what are the KPIs and metrics against which they will measure progress and success, what are the Desired Outcomes, what are the potential costs associated with making the wrong decisions (critical for understanding the ramifications of False Positives and False Negatives), what are the ramifications of objective or nee failure, what are the potential unintended consequences…should I keep going (Figure 2)?

Tree-based machine learning algorithms provide the most precise assessment of the feasibility for a country to export a target product given its export basket. However, the high number of parameters involved prevents a straightforward interpretation of the results and, in turn, the explainability of policy indications. In this paper, we propose a procedure to statistically validate the importance of the products used in the feasibility assessment. In this way, we are able to identify which products, called explainers, significantly increase the probability to export a target product in the near future. The explainers naturally identify a low dimensional representation, the Feature Importance Product Space, that enhances the interpretability of the recommendations and provides out-of-sample forecasts of the export baskets of countries. Interestingly, we detect a positive correlation between the complexity of a product and the complexity of its explainers.

A large number of network security breaches in IoT networks have demonstrated the unreliability of current Network Intrusion Detection Systems (NIDSs). Consequently, network interruptions and loss of sensitive data have occurred, which led to an active research area for improving NIDS technologies. In an analysis of related works, it was observed that most researchers aim to obtain better classification results by using a set of untried combinations of Feature Reduction (FR) and Machine Learning (ML) techniques on NIDS datasets. However, these datasets are different in feature sets, attack types, and network design. Therefore, this paper aims to discover whether these techniques can be generalised across various datasets. Six ML models are utilised: a Deep Feed Forward (DFF), Convolutional Neural Network (CNN), Recurrent Neural Network (RNN), Decision Tree (DT), Logistic Regression (LR), and Naive Bayes (NB). The accuracy of three Feature Extraction (FE) algorithms; Principal Component Analysis (PCA), Auto-encoder (AE), and Linear Discriminant Analysis (LDA), are evaluated using three benchmark datasets: UNSW-NB15, ToN-IoT and CSE-CIC-IDS2018. Although PCA and AE algorithms have been widely used, the determination of their optimal number of extracted dimensions has been overlooked. The results indicate that no clear FE method or ML model can achieve the best scores for all datasets. The optimal number of extracted dimensions has been identified for each dataset, and LDA degrades the performance of the ML models on two datasets. The variance is used to analyse the extracted dimensions of LDA and PCA. Finally, this paper concludes that the choice of datasets significantly alters the performance of the applied techniques. We believe that a universal (benchmark) feature set is needed to facilitate further advancement and progress of research in this field.

Motion prediction is highly relevant to the perception of dynamic objects and static map elements in the scenarios of autonomous driving. In this work, we propose PIP, the first end-to-end Transformer-based framework which jointly and interactively performs online mapping, object detection and motion prediction. PIP leverages map queries, agent queries and mode queries to encode the instance-wise information of map elements, agents and motion intentions, respectively. Based on the unified query representation, a differentiable multi-task interaction scheme is proposed to exploit the correlation between perception and prediction. Even without human-annotated HD map or agent's historical tracking trajectory as guidance information, PIP realizes end-to-end multi-agent motion prediction and achieves better performance than tracking-based and HD-map-based methods. PIP provides comprehensive high-level information of the driving scene (vectorized static map and dynamic objects with motion information), and contributes to the downstream planning and control. Code and models will be released for facilitating further research.

The potential for complex systems to exhibit tipping points in which an equilibrium state undergoes a sudden and often irreversible shift is well established, but prediction of these events using standard forecast modeling techniques is quite difficult. This has led to the development of an alternative suite of methods that seek to identify signatures of critical phenomena in data, which are expected to occur in advance of many classes of dynamical bifurcation. Crucially, the manifestations of these critical phenomena are generic across a variety of systems, meaning that data-intensive deep learning methods can be trained on (abundant) synthetic data and plausibly prove effective when transferred to (more limited) empirical data sets. This paper provides a proof of concept for this approach as applied to lattice phase transitions: a deep neural network trained exclusively on 2D Ising model phase transitions is tested on a number of real and simulated climate systems with considerable success. Its accuracy frequently surpasses that of conventional statistical indicators, with performance shown to be consistently improved by the inclusion of spatial indicators. Tools such as this may offer valuable insight into climate tipping events, as remote sensing measurements provide increasingly abundant data on complex geospatially-resolved Earth systems.

Accuracy is a key focus of current work in time series classification. However, speed and data reduction in many applications is equally important, especially when the data scale and storage requirements increase rapidly. Current MTSC algorithms need hundreds of compute hours to complete training and prediction. This is due to the nature of multivariate time series data, which grows with the number of time series, their length and the number of channels. In many applications, not all the channels are useful for the classification task; hence we require methods that can efficiently select useful channels and thus save computational resources. We propose and evaluate two methods for channel selection. Our techniques work by representing each class by a prototype time series and performing channel selection based on the prototype distance between classes. The main hypothesis is that useful channels enable better separation between classes; hence, channels with the higher distance between class prototypes are more useful. On the UEA Multivariate Time Series Classification (MTSC) benchmark, we show that these techniques achieve significant data reduction and classifier speedup for similar levels of classification accuracy. Channel selection is applied as a pre-processing step before training state-of-the-art MTSC algorithms and saves about 70\% of computation time and data storage, with preserved accuracy. Furthermore, our methods enable even efficient classifiers, such as ROCKET, to achieve better accuracy than using no channel selection or forward channel selection. To further study the impact of our techniques, we present experiments on classifying synthetic multivariate time series datasets with more than 100 channels, as well as a real-world case study on a dataset with 50 channels. Our channel selection methods lead to significant data reduction with preserved or improved accuracy.

In recent years the importance of Smart Healthcare cannot be overstated. The current work proposed to expand the state-of-art of smart healthcare in integrating solutions for Obsessive Compulsive Disorder (OCD). Identification of OCD from oxidative stress biomarkers (OSBs) using machine learning is an important development in the study of OCD. However, this process involves the collection of OCD class labels from hospitals, collection of corresponding OSBs from biochemical laboratories, integrated and labeled dataset creation, use of suitable machine learning algorithm for designing OCD prediction model, and making these prediction models available for different biochemical laboratories for OCD prediction for unlabeled OSBs. Further, from time to time, with significant growth in the volume of the dataset with labeled samples, redesigning the prediction model is required for further use. The whole process requires distributed data collection, data integration, coordination between the hospital and biochemical laboratory, dynamic machine learning OCD prediction mode design using a suitable machine learning algorithm, and making the machine learning model available for the biochemical laboratories. Keeping all these things in mind, Accu-Help a fully automated, smart, and accurate OCD detection conceptual model is proposed to help the biochemical laboratories for efficient detection of OCD from OSBs. OSBs are classified into three classes: Healthy Individual (HI), OCD Affected Individual (OAI), and Genetically Affected Individual (GAI). The main component of this proposed framework is the machine learning OCD prediction model design. In this Accu-Help, a neural network-based approach is presented with an OCD prediction accuracy of 86 percent.