With the goal of designing novel inhibitors for SARS-CoV-1 and SARS-CoV-2, we propose the general molecule optimization framework, Molecular Neural Assay Search (MONAS), consisting of three components: a property predictor which identifies molecules with specific desirable properties, an energy model which approximates the statistical similarity of a given molecule to known training molecules, and a molecule search method. In this work, these components are instantiated with graph neural networks (GNNs), Deep Energy Estimator Networks (DEEN) and Monte Carlo tree search (MCTS), respectively. This implementation is used to identify 120K molecules (out of 40-million explored) which the GNN determined to be likely SARS-CoV-1 inhibitors, and, at the same time, are statistically close to the dataset used to train the GNN.

This blog takes about 10 minutes to read. It introduces the Fourier neural operator that solves a family of PDEs from scratch. It the first work that can learn resolution-invariant solution operators on Navier-Stokes equation, achieving state-of-the-art accuracy among all existing deep learning methods and up to 1000x faster than traditional solvers. Thinking in continuum gives us an advantage when dealing with PDE. We want to design mesh-indepedent, resolution-invariant operators.

State construction is important for learning in partially observable environments. A general purpose strategy for state construction is to learn the state update using a Recurrent Neural Network (RNN), which updates the internal state using the current internal state and the most recent observation. This internal state provides a summary of the observed sequence, to facilitate accurate predictions and decision-making. At the same time, specifying and training RNNs is notoriously tricky, particularly as the common strategy to approximate gradients back in time, called truncated Back-prop Through Time (BPTT), can be sensitive to the truncation window. Further, domain-expertise—which can usually help constrain the function class and so improve trainability—can be difficult to incorporate into complex recurrent units used within RNNs. In this work, we explore how to use multi-step predictions to constrain the RNN and incorporate prior knowledge. In particular, we revisit the idea of using predictions to construct state and ask: does constraining (parts of) the state to consist of predictions about the future improve RNN trainability? We formulate a novel RNN architecture, called a General Value Function Network (GVFN), where each internal state component corresponds to a prediction about the future represented as a value function. We first provide an objective for optimizing GVFNs, and derive several algorithms to optimize this objective. We then show that GVFNs are more robust to the truncation level, in many cases only requiring one-step gradient updates.

As an important text coherence modeling task, sentence ordering aims to coherently organize a given set of unordered sentences. To achieve this goal, the most important step is to effectively capture and exploit global dependencies among these sentences. In this paper, we propose a novel and flexible external knowledge enhanced graph-based neural network for sentence ordering. Specifically, we first represent the input sentences as a graph, where various kinds of relations (i.e., entity-entity, sentence-sentence and entity-sentence) are exploited to make the graph representation more expressive and less noisy. Then, we introduce graph recurrent network to learn semantic representations of the sentences. To demonstrate the effectiveness of our model, we conduct experiments on several benchmark datasets. The experimental results and in-depth analysis show our model significantly outperforms the existing state-of-the-art models.

We have entered an era of a pandemic that has shaken the world with major impact to medical systems, economics and agriculture. Prominent computational and mathematical models have been unreliable due to the complexity of the spread of infections. Moreover, lack of data collection and reporting makes any such modelling attempts unreliable. Hence we need to re-look at the situation with the latest data sources and most comprehensive forecasting models. Deep learning models such as recurrent neural networks are well suited for modelling temporal sequences. In this paper, prominent recurrent neural networks, in particular \textit{long short term memory} (LSTMs) networks, bidirectional LSTM, and encoder-decoder LSTM models for multi-step (short-term) forecasting the spread of COVID-infections among selected states in India. We select states with COVID-19 hotpots in terms of the rate of infections and compare with states where infections have been contained or reached their peak and provide two months ahead forecast that shows that cases will slowly decline. Our results show that long-term forecasts are promising which motivates the application of the method in other countries or areas. We note that although we made some progress in forecasting, the challenges in modelling remain due to data and difficulty in capturing factors such as population density, travel logistics, and social aspects such culture and lifestyle.

Artificial neural networks (ANNs) based machine learning models and especially deep learning models have been widely applied in computer vision, signal processing, wireless communications, and many other domains, where complex numbers occur either naturally or by design. However, most of the current implementations of ANNs and machine learning frameworks are using real numbers rather than complex numbers. There are growing interests in building ANNs using complex numbers, and exploring the potential advantages of the so-called complex-valued neural networks (CVNNs) over their real-valued counterparts. In this paper, we discuss the recent development of CVNNs by performing a survey of the works on CVNNs in the literature. Specifically, a detailed review of various CVNNs in terms of activation function, learning and optimization, input and output representations, and their applications in tasks such as signal processing and computer vision are provided, followed by a discussion on some pertinent challenges and future research directions.

Machine Learning (ML) is increasingly used to construct surrogate models for physical simulations. We take advantage of the ability to generate data using numerical simulations programs to train ML models better and achieve accuracy gain with no performance cost. We elaborate a new data sampling scheme based on Taylor approximation to reduce the error of a Deep Neural Network (DNN) when learning the solution of an ordinary differential equations (ODE) system.

Electric vehicles have been rapidly increasing in usage, but stations to charge them have not always kept up with demand, so efficient routing of vehicles to stations is critical to operating at maximum efficiency. Deciding which stations to recommend drivers to is a complex problem with a multitude of possible recommendations, volatile usage patterns and temporally extended consequences of recommendations. Reinforcement learning offers a powerful paradigm for solving sequential decision-making problems, but traditional methods may struggle with sample efficiency due to the high number of possible actions. By developing a model that allows complex representations of actions, we improve outcomes for users of our system by over 30% when compared to existing baselines in a simulation. If implemented widely, these better recommendations can globally save over 4 million person-hours of waiting and driving each year.

Gliomas are one of the most frequent brain tumors and are classified into high grade and low grade gliomas. The segmentation of various regions such as tumor core, enhancing tumor etc. plays an important role in determining severity and prognosis. Here, we have developed a multi-threshold model based on attention U-Net for identification of various regions of the tumor in magnetic resonance imaging (MRI). We propose a multi-path segmentation and built three separate models for the different regions of interest. The proposed model achieved mean Dice Coefficient of 0.59, 0.72, and 0.61 for enhancing tumor, whole tumor and tumor core respectively on the training dataset. The same model gave mean Dice Coefficient of 0.57, 0.73, and 0.61 on the validation dataset and 0.59, 0.72, and 0.57 on the test dataset.

This paper introduces the unsupervised learning problem of playable video generation (PVG). In PVG, we aim at allowing a user to control the generated video by selecting a discrete action at every time step as when playing a video game. The difficulty of the task lies both in learning semantically consistent actions and in generating realistic videos conditioned on the user input. We propose a novel framework for PVG that is trained in a self-supervised manner on a large dataset of unlabelled videos. We employ an encoder-decoder architecture where the predicted action labels act as bottleneck. The network is constrained to learn a rich action space using, as main driving loss, a reconstruction loss on the generated video. We demonstrate the effectiveness of the proposed approach on several datasets with wide environment variety. Further details, code and examples are available on our project page willi-menapace.github.io/playable-video-generation-website.