One of the most prominent tasks at which Machine Learning has been historically very good at is classifying items (e.g. Especially in recent years, advancements in the hardware capable of executing mathematical models such as Convolutional Neural Networks (CNNs) and Recurrent Neural Networks (RNNs, LSTMs) made it possible to perform a quantum leap (sometimes literally) in performance. However, defining a model is only half of the story. To find the best parameters to perform such a task, it is also necessary to define a cost or loss function that captures the essence of what we want to optimize, and execute some form of gradient descent to reach a suitable set of parameters. To begin with, we need to define a statistical framework that describes our problem.

Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent approaches attempt to learn the electronic wavefunction (or density) as a central quantity of atomistic systems, from which all other observables can be derived. This is complicated by the fact that wavefunctions transform non-trivially under molecular rotations, which makes them a challenging prediction target. To solve this issue, we introduce general SE(3)-equivariant operations and building blocks for constructing deep learning architectures for geometric point cloud data and apply them to reconstruct wavefunctions of atomistic systems with unprecedented accuracy. Our model reduces prediction errors by up to two orders of magnitude compared to the previous state-of-the-art and makes it possible to derive properties such as energies and forces directly from the wavefunction in an end-to-end manner.

I have been in the data science field for the last half-decade when python programming came into the trend. Back then, in 2016, neural networks and deep learning were just some buzzy words. At that time, there was a hype about Google self-driving cars and reinforcement learning. But, most of the data science enthusiasts were not even aware of the working of neural networks. Today in 2021, most companies are adopting a data science strategy to make more revenue by automating different scenarios and replacing dozens of IT people with a single data scientist who can automate the task of those IT people using various automating tools like BluePrism, UI Path, Python and machine learning algorithms.

Seismic inverse modeling is a common method in reservoir prediction and it plays a vital role in the exploration and development of oil and gas. Conventional seismic inversion method is difficult to combine with complicated and abstract knowledge on geological mode and its uncertainty is difficult to be assessed. The paper proposes an inversion modeling method based on GAN consistent with geology, well logs, seismic data. GAN is a the most promising generation model algorithm that extracts spatial structure and abstract features of training images. The trained GAN can reproduce the models with specific mode. In our test, 1000 models were generated in 1 second. Based on the trained GAN after assessment, the optimal result of models can be calculated through Bayesian inversion frame. Results show that inversion models conform to observation data and have a low uncertainty under the premise of fast generation. This seismic inverse modeling method increases the efficiency and quality of inversion iteration. It is worthy of studying and applying in fusion of seismic data and geological knowledge.

Transfer learning has become the dominant paradigm for many natural language processing tasks. In addition to models being pretrained on large datasets, they can be further trained on intermediate (supervised) tasks that are similar to the target task. For small Natural Language Inference (NLI) datasets, language modelling is typically followed by pretraining on a large (labelled) NLI dataset before fine-tuning with each NLI subtask. In this work, we explore Gradient Boosted Decision Trees (GBDTs) as an alternative to the commonly used Multi-Layer Perceptron (MLP) classification head. GBDTs have desirable properties such as good performance on dense, numerical features and are effective where the ratio of the number of samples w.r.t the number of features is low. We then introduce FreeGBDT, a method of fitting a GBDT head on the features computed during fine-tuning to increase performance without additional computation by the neural network. We demonstrate the effectiveness of our method on several NLI datasets using a strong baseline model (RoBERTa-large with MNLI pretraining). The FreeGBDT shows a consistent improvement over the MLP classification head.

Graph convolutional network (GCN) has become popular in various natural language processing (NLP) tasks with its superiority in long-term and non-consecutive word interactions. However, existing single-hop graph reasoning in GCN may miss some important non-consecutive dependencies. In this study, we define the spectral graph convolutional network with the high-order dynamic Chebyshev approximation (HDGCN), which augments the multi-hop graph reasoning by fusing messages aggregated from direct and long-term dependencies into one convolutional layer. To alleviate the over-smoothing in high-order Chebyshev approximation, a multi-vote-based cross-attention (MVCAttn) with linear computation complexity is also proposed. The empirical results on four transductive and inductive NLP tasks and the ablation study verify the efficacy of the proposed model. Our source code is available at https://github.com/MathIsAll/HDGCN-pytorch.

Distilling analytical models from data has the potential to advance our understanding and prediction of nonlinear dynamics. Although discovery of governing equations based on observed system states (e.g., trajectory time series) has revealed success in a wide range of nonlinear dynamics, uncovering the closed-form equations directly from raw videos still remains an open challenge. To this end, we introduce a novel end-to-end unsupervised deep learning framework to uncover the mathematical structure of equations that governs the dynamics of moving objects in videos. Such an architecture consists of (1) an encoder-decoder network that learns low-dimensional spatial/pixel coordinates of the moving object, (2) a learnable Spatial-Physical Transformation component that creates mapping between the extracted spatial/pixel coordinates and the latent physical states of dynamics, and (3) a numerical integrator-based sparse regression module that uncovers the parsimonious closed-form governing equations of learned physical states and, meanwhile, serves as a constraint to the autoencoder. The efficacy of the proposed method is demonstrated by uncovering the governing equations of a variety of nonlinear dynamical systems depicted by moving objects in videos. The resulting computational framework enables discovery of parsimonious interpretable model in a flexible and accessible sensing environment where only videos are available.

The field of Deep Learning is rich with empirical evidence of human-like performance on a variety of prediction tasks. However, despite these successes, the recent Predicting Generalization in Deep Learning (PGDL) NeurIPS 2020 competition suggests that there is a need for more robust and efficient measures of network generalization. In this work, we propose a new framework for evaluating the generalization capabilities of trained networks. We use perturbation response (PR) curves that capture the accuracy change of a given network as a function of varying levels of training sample perturbation. From these PR curves, we derive novel statistics that capture generalization capability. Specifically, we introduce two new measures for accurately predicting generalization gaps: the Gi-score and Pal-score, that are inspired by the Gini coefficient and Palma ratio (measures of income inequality), that accurately predict generalization gaps. Using our framework applied to intra and inter class sample mixup, we attain better predictive scores than the current state-of-the-art measures on a majority of tasks in the PGDL competition. In addition, we show that our framework and the proposed statistics can be used to capture to what extent a trained network is invariant to a given parametric input transformation, such as rotation or translation. Therefore, these generalization gap prediction statistics also provide a useful means for selecting the optimal network architectures and hyperparameters that are invariant to a certain perturbation.

Electronic Health Records (EHR) have been heavily used in modern healthcare systems for recording patients' admission information to hospitals. Many data-driven approaches employ temporal features in EHR for predicting specific diseases, readmission times, or diagnoses of patients. However, most existing predictive models cannot fully utilize EHR data, due to an inherent lack of labels in supervised training for some temporal events. Moreover, it is hard for existing works to simultaneously provide generic and personalized interpretability. To address these challenges, we first propose a hyperbolic embedding method with information flow to pre-train medical code representations in a hierarchical structure. We incorporate these pre-trained representations into a graph neural network to detect disease complications, and design a multi-level attention method to compute the contributions of particular diseases and admissions, thus enhancing personalized interpretability. We present a new hierarchy-enhanced historical prediction proxy task in our self-supervised learning framework to fully utilize EHR data and exploit medical domain knowledge. We conduct a comprehensive set of experiments and case studies on widely used publicly available EHR datasets to verify the effectiveness of our model. The results demonstrate our model's strengths in both predictive tasks and interpretable abilities.

Normalizing flows are bijective mappings between inputs and latent representations with a fully factorized distribution. They are very attractive due to exact likelihood evaluation and efficient sampling. However, their effective capacity is often insufficient since the bijectivity constraint limits the model width. We address this issue by incrementally padding intermediate representations with noise. We precondition the noise in accordance with previous invertible units, which we describe as cross-unit coupling. Our invertible glow-like modules express intra-unit affine coupling as a fusion of a densely connected block and Nystr\"om self-attention. We refer to our architecture as DenseFlow since both cross-unit and intra-unit couplings rely on dense connectivity. Experiments show significant improvements due to the proposed contributions, and reveal state-of-the-art density estimation among all generative models under moderate computing budgets.