Autonomous synthesis and characterization of inorganic materials requires the automatic and accurate analysis of X-ray diffraction spectra. For this task, we designed a probabilistic deep learning algorithm to identify complex multi-phase mixtures. At the core of this algorithm lies an ensemble convolutional neural network trained on simulated diffraction spectra, which are systematically augmented with physics-informed perturbations to account for artifacts that can arise during experimental sample preparation and synthesis. Larger perturbations associated with off-stoichiometry are also captured by supplementing the training set with hypothetical solid solutions. Spectra containing mixtures of materials are analyzed with a newly developed branching algorithm that utilizes the probabilistic nature of the neural network to explore suspected mixtures and identify the set of phases that maximize confidence in the prediction. Our model is benchmarked on simulated and experimentally measured diffraction spectra, showing exceptional performance with accuracies exceeding those given by previously reported methods based on profile matching and deep learning. We envision that the algorithm presented here may be integrated in experimental workflows to facilitate the high-throughput and autonomous discovery of inorganic materials.
The advancement of distributed generation technologies in modern power systems has led to a widespread integration of renewable power generation at customer side. However, the intermittent nature of renewable energy poses new challenges to the network operational planning with underlying uncertainties. This paper proposes a novel Bayesian probabilistic technique for forecasting renewable solar generation by addressing data and model uncertainties by integrating bidirectional long short-term memory (BiLSTM) neural networks while compressing the weight parameters using variational autoencoder (VAE). Existing Bayesian deep learning methods suffer from high computational complexities as they require to draw a large number of samples from weight parameters expressed in the form of probability distributions. The proposed method can deal with uncertainty present in model and data in a more computationally efficient manner by reducing the dimensionality of model parameters. The proposed method is evaluated using quantile loss, reconstruction error, and deterministic forecasting evaluation metrics such as root-mean square error. It is inferred from the numerical results that VAE-Bayesian BiLSTM outperforms other probabilistic and deterministic deep learning methods for solar power forecasting in terms of accuracy and computational efficiency for different sizes of the dataset.
NASA's Global Ecosystem Dynamics Investigation (GEDI) is a key climate mission whose goal is to advance our understanding of the role of forests in the global carbon cycle. While GEDI is the first space-based LIDAR explicitly optimized to measure vertical forest structure predictive of aboveground biomass, the accurate interpretation of this vast amount of waveform data across the broad range of observational and environmental conditions is challenging. Here, we present a novel supervised machine learning approach to interpret GEDI waveforms and regress canopy top height globally. We propose a probabilistic deep learning approach based on an ensemble of deep convolutional neural networks(CNN) to avoid the explicit modelling of unknown effects, such as atmospheric noise. The model learns to extract robust features that generalize to unseen geographical regions and, in addition, yields reliable estimates of predictive uncertainty. Ultimately, the global canopy top height estimates produced by our model have an expected RMSE of 2.7 m with low bias.
Prostate cancer (PCa) is one of the most common and aggressive cancers worldwide. The Gleason score (GS) system is the standard way of classifying prostate cancer and the most reliable method to determine the severity and treatment to follow. The pathologist looks at the arrangement of cancer cells in the prostate and assigns a score on a scale that ranges from 6 to 10. Automatic analysis of prostate whole-slide images (WSIs) is usually addressed as a binary classification problem, which misses the finer distinction between stages given by the GS. This paper presents a probabilistic deep learning ordinal classification method that can estimate the GS from a prostate WSI. Approaching the problem as an ordinal regression task using a differentiable probabilistic model not only improves the interpretability of the results, but also improves the accuracy of the model when compared to conventional deep classification and regression architectures.
This paper presents the Deep Bag-of-Sub-Emotions (DeepBoSE), a novel deep learning model for depression detection in social media. The model is formulated such that it internally computes a differentiable Bag-of-Features (BoF) representation that incorporates emotional information. This is achieved by a reinterpretation of classical weighting schemes like term frequency-inverse document frequency into probabilistic deep learning operations. An important advantage of the proposed method is that it can be trained under the transfer learning paradigm, which is useful to enhance conventional BoF models that cannot be directly integrated into deep learning architectures. Experiments were performed in the eRisk17 and eRisk18 datasets for the depression detection task; results show that DeepBoSE outperforms conventional BoF representations and it is competitive with the state of the art, achieving a F1-score over the positive class of 0.64 in eRisk17 and 0.65 in eRisk18.
"No-till" and cover cropping are often identified as the leading simple, best management practices for carbon sequestration in agriculture. However, the root of the problem is more complex, with the potential benefits of these approaches depending on numerous factors including a field's soil type(s), topography, and management history. Instead of using computer vision approaches to simply classify a field a still vs. no-till, we instead seek to identify the degree of residue coverage across afield through a probabilistic deep learning segmentation approach to enable more accurate analysis of carbon holding potential and realization. This approach will not only provide more precise insights into currently implemented practices, but also enable a more accurate identification process of fields with the greatest potential for adopting new practices to significantly impact carbon sequestration in agriculture.
Predictive uncertainty estimation is an essential next step for the reliable deployment of deep object detectors in safety-critical tasks. In this work, we focus on estimating predictive distributions for bounding box regression output with variance networks. We show that in the context of object detection, training variance networks with negative log likelihood (NLL) can lead to high entropy predictive distributions regardless of the correctness of the output mean. We propose to use the energy score as a non-local proper scoring rule and find that when used for training, the energy score leads to better calibrated and lower entropy predictive distributions than NLL. We also address the widespread use of non-proper scoring metrics for evaluating predictive distributions from deep object detectors by proposing an alternate evaluation approach founded on proper scoring rules. Using the proposed evaluation tools, we show that although variance networks can be used to produce high quality predictive distributions, ad-hoc approaches used by seminal object detectors for choosing regression targets during training do not provide wide enough data support for reliable variance learning. We hope that our work helps shift evaluation in probabilistic object detection to better align with predictive uncertainty evaluation in other machine learning domains. Code for all models, evaluation, and datasets is available at: https://github.com/asharakeh/probdet.git.
Energy forecasting has a vital role to play in smart grid (SG) systems involving various applications such as demand-side management, load shedding, and optimum dispatch. Managing efficient forecasting while ensuring the least possible prediction error is one of the main challenges posed in the grid today, considering the uncertainty and granularity in SG data. This paper presents a comprehensive and application-oriented review of state-of-the-art forecasting methods for SG systems along with recent developments in probabilistic deep learning (PDL) considering different models and architectures. Traditional point forecasting methods including statistical, machine learning (ML), and deep learning (DL) are extensively investigated in terms of their applicability to energy forecasting. In addition, the significance of hybrid and data pre-processing techniques to support forecasting performance is also studied. A comparative case study using the Victorian electricity consumption and American electric power (AEP) datasets is conducted to analyze the performance of point and probabilistic forecasting methods. The analysis demonstrates higher accuracy of the long-short term memory (LSTM) models with appropriate hyper-parameter tuning among point forecasting methods especially when sample sizes are larger and involve nonlinear patterns with long sequences. Furthermore, Bayesian bidirectional LSTM (BLSTM) as a probabilistic method exhibit the highest accuracy in terms of least pinball score and root mean square error (RMSE).
In quantum mechanics, a norm squared wave function can be interpreted as the probability density that describes the likelihood of a particle to be measured in a given position or momentum. This statistical property is at the core of the microcosmos. Meanwhile, machine learning inverse design of materials raised intensive attention, resulting in various intelligent systems for matter engineering. Here, inspired by quantum theory, we propose a probabilistic deep learning paradigm for the inverse design of functional meta-structures. Our probability-density-based neural network (PDN) can accurately capture all plausible meta-structures to meet the desired performances. Local maxima in probability density distribution correspond to the most likely candidates. We verify this approach by designing multiple meta-structures for each targeted transmission spectrum to enrich design choices.
The path toward realizing the potential of seasonal forecasting and its socioeconomic benefits depends heavily on improving general circulation model based dynamical forecasting systems. To improve dynamical seasonal forecast, it is crucial to set up forecast benchmarks, and clarify forecast limitations posed by model initialization errors, formulation deficiencies, and internal climate variability. With huge cost in generating large forecast ensembles, and limited observations for forecast verification, the seasonal forecast benchmarking and diagnosing task proves challenging. In this study, we develop a probabilistic deep neural network model, drawing on a wealth of existing climate simulations to enhance seasonal forecast capability and forecast diagnosis. By leveraging complex physical relationships encoded in climate simulations, our probabilistic forecast model demonstrates favorable deterministic and probabilistic skill compared to state-of-the-art dynamical forecast systems in quasi-global seasonal forecast of precipitation and near-surface temperature. We apply this probabilistic forecast methodology to quantify the impacts of initialization errors and model formulation deficiencies in a dynamical seasonal forecasting system. We introduce the saliency analysis approach to efficiently identify the key predictors that influence seasonal variability. Furthermore, by explicitly modeling uncertainty using variational Bayes, we give a more definitive answer to how the El Nino/Southern Oscillation, the dominant mode of seasonal variability, modulates global seasonal predictability.
Event cameras are novel sensors that output brightness changes in the form of a stream of asynchronous events instead of intensity frames. Compared to conventional image sensors, they offer significant advantages: high temporal resolution, high dynamic range, no motion blur, and much lower bandwidth. Recently, learning-based approaches have been applied to event-based data, thus unlocking their potential and making significant progress in a variety of tasks, such as monocular depth prediction. Most existing approaches use standard feed-forward architectures to generate network predictions, which do not leverage the temporal consistency presents in the event stream. We propose a recurrent architecture to solve this task and show significant improvement over standard feed-forward methods. In particular, our method generates dense depth predictions using a monocular setup, which has not been shown previously. We pretrain our model using a new dataset containing events and depth maps recorded in the CARLA simulator. We test our method on the Multi Vehicle Stereo Event Camera Dataset (MVSEC). Quantitative experiments show up to 50% improvement in average depth error with respect to previous event-based methods.
Research challenges encountered across science, engineering, and economics can frequently be formulated as optimization tasks. In chemistry and materials science, recent growth in laboratory digitization and automation has sparked interest in optimization-guided autonomous discovery and closed-loop experimentation. Experiment planning strategies based on off-the-shelf optimization algorithms can be employed in fully autonomous research platforms to achieve desired experimentation goals with the minimum number of trials. However, the experiment planning strategy that is most suitable to a scientific discovery task is a priori unknown while rigorous comparisons of different strategies are highly time and resource demanding. As optimization algorithms are typically benchmarked on low-dimensional synthetic functions, it is unclear how their performance would translate to noisy, higher-dimensional experimental tasks encountered in chemistry and materials science. We introduce Olympus, a software package that provides a consistent and easy-to-use framework for benchmarking optimization algorithms against realistic experiments emulated via probabilistic deep-learning models. Olympus includes a collection of experimentally derived benchmark sets from chemistry and materials science and a suite of experiment planning strategies that can be easily accessed via a user-friendly python interface. Furthermore, Olympus facilitates the integration, testing, and sharing of custom algorithms and user-defined datasets. In brief, Olympus mitigates the barriers associated with benchmarking optimization algorithms on realistic experimental scenarios, promoting data sharing and the creation of a standard framework for evaluating the performance of experiment planning strategies
Surface reconstruction from magnetic resonance (MR) imaging data is indispensable in medical image analysis and clinical research. A reliable and effective reconstruction tool should: be fast in prediction of accurate well localised and high resolution models, evaluate prediction uncertainty, work with as little input data as possible. Current deep learning state of the art (SOTA) 3D reconstruction methods, however, often only produce shapes of limited variability positioned in a canonical position or lack uncertainty evaluation. In this paper, we present a novel probabilistic deep learning approach for concurrent 3D surface reconstruction from sparse 2D MR image data and aleatoric uncertainty prediction. Our method is capable of reconstructing large surface meshes from three quasi-orthogonal MR imaging slices from limited training sets whilst modelling the location of each mesh vertex through a Gaussian distribution. Prior shape information is encoded using a built-in linear principal component analysis (PCA) model. Extensive experiments on cardiac MR data show that our probabilistic approach successfully assesses prediction uncertainty while at the same time qualitatively and quantitatively outperforms SOTA methods in shape prediction. Compared to SOTA, we are capable of properly localising and orientating the prediction via the use of a spatially aware neural network.
As Artificial Intelligent (AI) technology advances and increasingly large amounts of data become readily available via various Industrial Internet of Things (IIoT) projects, we evaluate the state of the art of predictive maintenance approaches and propose our innovative framework to improve the current practice. The paper first reviews the evolution of reliability modelling technology in the past 90 years and discusses major technologies developed in industry and academia. We then introduce the next generation maintenance framework - Intelligent Maintenance, and discuss its key components. This AI and IIoT based Intelligent Maintenance framework is composed of (1) latest machine learning algorithms including probabilistic reliability modelling with deep learning, (2) real-time data collection, transfer, and storage through wireless smart sensors, (3) Big Data technologies, (4) continuously integration and deployment of machine learning models, (5) mobile device and AR/VR applications for fast and better decision-making in the field. Particularly, we proposed a novel probabilistic deep learning reliability modelling approach and demonstrate it in the Turbofan Engine Degradation Dataset.
Probabilistic convolutional neural networks, which predict distributions of predictions instead of point estimates, led to recent advances in many areas of computer vision, from image reconstruction to semantic segmentation. Besides state of the art benchmark results, these networks made it possible to quantify local uncertainties in the predictions. These were used in active learning frameworks to target the labeling efforts of specialist annotators or to assess the quality of a prediction in a safety-critical environment. However, for instance segmentation problems these methods are not frequently used so far. We seek to close this gap by proposing a generic method to obtain model-inherent uncertainty estimates within proposal-free instance segmentation models. Furthermore, we analyze the quality of the uncertainty estimates with a metric adapted from semantic segmentation. We evaluate our method on the BBBC010 C.\ elegans dataset, where it yields competitive performance while also predicting uncertainty estimates that carry information about object-level inaccuracies like false splits and false merges. We perform a simulation to show the potential use of such uncertainty estimates in guided proofreading.
Robust and accurate six degree-of-freedom tracking on portable devices remains a challenging problem, especially on small hand-held devices such as smartphones. For improved robustness and accuracy, complementary movement information from an IMU and a camera is often fused. Conventional visual-inertial methods fuse information from IMUs with a sparse cloud of feature points tracked by the device camera. We consider a visually dense approach, where the IMU data is fused with the dense optical flow field estimated from the camera data. Learning-based methods applied to the full image frames can leverage visual cues and global consistency of the flow field to improve the flow estimates. We show how a learning-based optical flow model can be combined with conventional inertial navigation, and how ideas from probabilistic deep learning can aid the robustness of the measurement updates. The practical applicability is demonstrated on real-world data acquired by an iPad in a challenging low-texture environment.
This paper describes the field research, design and comparative deployment of a multimodal medical imaging user interface for breast screening. The main contributions described here are threefold: 1) The design of an advanced visual interface for multimodal diagnosis of breast cancer (BreastScreening); 2) Insights from the field comparison of single vs multimodality screening of breast cancer diagnosis with 31 clinicians and 566 images, and 3) The visualization of the two main types of breast lesions in the following image modalities: (i) MammoGraphy (MG) in both Craniocaudal (CC) and Mediolateral oblique (MLO) views; (ii) UltraSound (US); and (iii) Magnetic Resonance Imaging (MRI). We summarize our work with recommendations from the radiologists for guiding the future design of medical imaging interfaces.
Understanding and explaining deep learning models is an imperative task. Towards this, we propose a method that obtains gradient-based certainty estimates that also provide visual attention maps. Particularly, we solve for visual question answering task. We incorporate modern probabilistic deep learning methods that we further improve by using the gradients for these estimates. These have two-fold benefits: a) improvement in obtaining the certainty estimates that correlate better with misclassified samples and b) improved attention maps that provide state-of-the-art results in terms of correlation with human attention regions. The improved attention maps result in consistent improvement for various methods for visual question answering. Therefore, the proposed technique can be thought of as a recipe for obtaining improved certainty estimates and explanations for deep learning models. We provide detailed empirical analysis for the visual question answering task on all standard benchmarks and comparison with state of the art methods.
Time series forecasting is often fundamental to scientific and engineering problems and enables decision making. With ever increasing data set sizes, a trivial solution to scale up predictions is to assume independence between interacting time series. However, modeling statistical dependencies can improve accuracy and enable analysis of interaction effects. Deep learning methods are well suited for this problem, but multivariate models often assume a simple parametric distribution and do not scale to high dimensions. In this work we model the multivariate temporal dynamics of time series via an autoregressive deep learning model, where the data distribution is represented by a conditioned normalizing flow. This combination retains the power of autoregressive models, such as good performance in extrapolation into the future, with the flexibility of flows as a general purpose high-dimensional distribution model, while remaining computationally tractable. We show that it improves over the state-of-the-art for standard metrics on many real-world data sets with several thousand interacting time-series.
Motivated by the need to identify erroneous disparity assignments, various approaches for uncertainty and confidence estimation of dense stereo matching have been presented in recent years. As in many other fields, especially deep learning based methods have shown convincing results. However, most of these methods only model the uncertainty contained in the data, while ignoring the uncertainty of the employed dense stereo matching procedure. Additionally modelling the latter, however, is particularly beneficial if the domain of the training data varies from that of the data to be processed. For this purpose, in the present work the idea of probabilistic deep learning is applied to the task of dense stereo matching for the first time. Based on the well-known and commonly employed GC-Net architecture, a novel probabilistic neural network is presented, for the task of joint depth and uncertainty estimation from epipolar rectified stereo image pairs. Instead of learning the network parameters directly, the proposed probabilistic neural network learns a probability distribution from which parameters are sampled for every prediction. The variations between multiple such predictions on the same image pair allow to approximate the model uncertainty. The quality of the estimated depth and uncertainty information is assessed in an extensive evaluation on three different datasets.