Self-consistent Gradient-like Eigen Decomposition in Solving Schrödinger Equations

The Schr\"odinger equation is at the heart of modern quantum mechanics. Since exact solutions of the ground state are typically intractable, standard approaches approximate Schr\"odinger equation as forms of nonlinear generalized eigenvalue problems $F(V)V = SV\Lambda$ in which $F(V)$, the matrix to be decomposed, is a function of its own top-$k$ smallest eigenvectors $V$, leading to a "self-consistency problem". Traditional iterative methods heavily rely on high-quality initial guesses of $V$ generated via domain-specific heuristics methods based on quantum mechanics. In this work, we eliminate such a need for domain-specific heuristics by presenting a novel framework, Self-consistent Gradient-like Eigen Decomposition (SCGLED) that regards $F(V)$ as a special "online data generator", thus allows gradient-like eigendecomposition methods in streaming $k$-PCA to approach the self-consistency of the equation from scratch in an iterative way similar to online learning. With several critical numerical improvements, SCGLED is robust to initial guesses, free of quantum-mechanism-based heuristics designs, and neat in implementation. Our experiments show that it not only can simply replace traditional heuristics-based initial guess methods with large performance advantage (achieved averagely 25x more precise than the best baseline in similar wall time), but also is capable of finding highly precise solutions independently without any traditional iterative methods.

AntBO: Towards Real-World Automated Antibody Design with Combinatorial Bayesian Optimisation

Antibodies are canonically Y-shaped multimeric proteins capable of highly specific molecular recognition. The CDRH3 region located at the tip of variable chains of an antibody dominates antigen-binding specificity. Therefore, it is a priority to design optimal antigen-specific CDRH3 regions to develop therapeutic antibodies to combat harmful pathogens. However, the combinatorial nature of CDRH3 sequence space makes it impossible to search for an optimal binding sequence exhaustively and efficiently, especially not experimentally. Here, we present AntBO: a Combinatorial Bayesian Optimisation framework enabling efficient in silico design of the CDRH3 region. Ideally, antibodies should bind to their target antigen and be free from any harmful outcomes. Therefore, we introduce the CDRH3 trust region that restricts the search to sequences with feasible developability scores. To benchmark AntBO, we use the Absolut! software suite as a black-box oracle because it can score the target specificity and affinity of designed antibodies in silico in an unconstrained fashion. The results across 188 antigens demonstrate the benefit of AntBO in designing CDRH3 regions with diverse biophysical properties. In under 200 protein designs, AntBO can suggest antibody sequences that outperform the best binding sequence drawn from 6.9 million experimentally obtained CDRH3s and a commonly used genetic algorithm baseline. Additionally, AntBO finds very-high affinity CDRH3 sequences in only 38 protein designs whilst requiring no domain knowledge. We conclude AntBO brings automated antibody design methods closer to what is practically viable for in vitro experimentation.

Real-time automatic polyp detection in colonoscopy using feature enhancement module and spatiotemporal similarity correlation unit

Automatic detection of polyps is challenging because different polyps vary greatly, while the changes between polyps and their analogues are small. The state-of-the-art methods are based on convolutional neural networks (CNNs). However, they may fail due to lack of training data, resulting in high rates of missed detection and false positives (FPs). In order to solve these problems, our method combines the two-dimensional (2-D) CNN-based real-time object detector network with spatiotemporal information. Firstly, we use a 2-D detector network to detect static images and frames, and based on the detector network, we propose two feature enhancement modules-the FP Relearning Module (FPRM) to make the detector network learning more about the features of FPs for higher precision, and the Image Style Transfer Module (ISTM) to enhance the features of polyps for sensitivity improvement. In video detection, we integrate spatiotemporal information, which uses Structural Similarity (SSIM) to measure the similarity between video frames. Finally, we propose the Inter-frame Similarity Correlation Unit (ISCU) to combine the results obtained by the detector network and frame similarity to make the final decision. We verify our method on both private databases and publicly available databases. Experimental results show that these modules and units provide a performance improvement compared with the baseline method. Comparison with the state-of-the-art methods shows that the proposed method outperforms the existing ones which can meet real-time constraints. It's demonstrated that our method provides a performance improvement in sensitivity, precision and specificity, and has great potential to be applied in clinical colonoscopy.

Knowledge Graph Based Waveform Recommendation: A New Communication Waveform Design Paradigm

Traditionally, a communication waveform is designed by experts based on communication theory and their experiences on a case-by-case basis, which is usually laborious and time-consuming. In this paper, we investigate the waveform design from a novel perspective and propose a new waveform design paradigm with the knowledge graph (KG)-based intelligent recommendation system. The proposed paradigm aims to improve the design efficiency by structural characterization and representations of existing waveforms and intelligently utilizing the knowledge learned from them. To achieve this goal, we first build a communication waveform knowledge graph (CWKG) with a first-order neighbor node, for which both structured semantic knowledge and numerical parameters of a waveform are integrated by representation learning. Based on the developed CWKG, we further propose an intelligent communication waveform recommendation system (CWRS) to generate waveform candidates. In the CWRS, an improved involution1D operator, which is channel-agnostic and space-specific, is introduced according to the characteristics of KG-based waveform representation for feature extraction, and the multi-head self-attention is adopted to weigh the influence of various components for feature fusion. Meanwhile, multilayer perceptron-based collaborative filtering is used to evaluate the matching degree between the requirement and the waveform candidate. Simulation results show that the proposed CWKG-based CWRS can automatically recommend waveform candidates with high reliability.

Chinese Word Segmentation with Heterogeneous Graph Neural Network

In recent years, deep learning has achieved significant success in the Chinese word segmentation (CWS) task. Most of these methods improve the performance of CWS by leveraging external information, e.g., words, sub-words, syntax. However, existing approaches fail to effectively integrate the multi-level linguistic information and also ignore the structural feature of the external information. Therefore, in this paper, we proposed a framework to improve CWS, named HGNSeg. It exploits multi-level external information sufficiently with the pre-trained language model and heterogeneous graph neural network. The experimental results on six benchmark datasets (e.g., Bakeoff 2005, Bakeoff 2008) validate that our approach can effectively improve the performance of Chinese word segmentation. Importantly, in cross-domain scenarios, our method also shows a strong ability to alleviate the out-of-vocabulary (OOV) problem.

Learning to Identify Top Elo Ratings: A Dueling Bandits Approach

The Elo rating system is widely adopted to evaluate the skills of (chess) game and sports players. Recently it has been also integrated into machine learning algorithms in evaluating the performance of computerised AI agents. However, an accurate estimation of the Elo rating (for the top players) often requires many rounds of competitions, which can be expensive to carry out. In this paper, to improve the sample efficiency of the Elo evaluation (for top players), we propose an efficient online match scheduling algorithm. Specifically, we identify and match the top players through a dueling bandits framework and tailor the bandit algorithm to the gradient-based update of Elo. We show that it reduces the per-step memory and time complexity to constant, compared to the traditional likelihood maximization approaches requiring $O(t)$ time. Our algorithm has a regret guarantee of $\tilde{O}(\sqrt{T})$, sublinear in the number of competition rounds and has been extended to the multidimensional Elo ratings for handling intransitive games. We empirically demonstrate that our method achieves superior convergence speed and time efficiency on a variety of gaming tasks.

Debiased Recommendation with User Feature Balancing

Debiased recommendation has recently attracted increasing attention from both industry and academic communities. Traditional models mostly rely on the inverse propensity score (IPS), which can be hard to estimate and may suffer from the high variance issue. To alleviate these problems, in this paper, we propose a novel debiased recommendation framework based on user feature balancing. The general idea is to introduce a projection function to adjust user feature distributions, such that the ideal unbiased learning objective can be upper bounded by a solvable objective purely based on the offline dataset. In the upper bound, the projected user distributions are expected to be equal given different items. From the causal inference perspective, this requirement aims to remove the causal relation from the user to the item, which enables us to achieve unbiased recommendation, bypassing the computation of IPS. In order to efficiently balance the user distributions upon each item pair, we propose three strategies, including clipping, sampling and adversarial learning to improve the training process. For more robust optimization, we deploy an explicit model to capture the potential latent confounders in recommendation systems. To the best of our knowledge, this paper is the first work on debiased recommendation based on confounder balancing. In the experiments, we compare our framework with many state-of-the-art methods based on synthetic, semi-synthetic and real-world datasets. Extensive experiments demonstrate that our model is effective in promoting the recommendation performance.

Differentiable and Scalable Generative Adversarial Models for Data Imputation

Data imputation has been extensively explored to solve the missing data problem. The dramatically increasing volume of incomplete data makes the imputation models computationally infeasible in many real-life applications. In this paper, we propose an effective scalable imputation system named SCIS to significantly speed up the training of the differentiable generative adversarial imputation models under accuracy-guarantees for large-scale incomplete data. SCIS consists of two modules, differentiable imputation modeling (DIM) and sample size estimation (SSE). DIM leverages a new masking Sinkhorn divergence function to make an arbitrary generative adversarial imputation model differentiable, while for such a differentiable imputation model, SSE can estimate an appropriate sample size to ensure the user-specified imputation accuracy of the final model. Extensive experiments upon several real-life large-scale datasets demonstrate that, our proposed system can accelerate the generative adversarial model training by 7.1x. Using around 7.6% samples, SCIS yields competitive accuracy with the state-of-the-art imputation methods in a much shorter computation time.

Settling the Bias and Variance of Meta-Gradient Estimation for Meta-Reinforcement Learning

In recent years, gradient based Meta-RL (GMRL) methods have achieved remarkable successes in either discovering effective online hyperparameter for one single task (Xu et al., 2018) or learning good initialisation for multi-task transfer learning (Finn et al., 2017). Despite the empirical successes, it is often neglected that computing meta gradients via vanilla backpropagation is ill-defined. In this paper, we argue that the stochastic meta-gradient estimation adopted by many existing MGRL methods are in fact biased; the bias comes from two sources: 1) the compositional bias that is inborn in the structure of compositional optimisation problems and 2) the bias of multi-step Hessian estimation caused by direct automatic differentiation. To better understand the meta gradient biases, we perform the first of its kind study to quantify the amount for each of them. We start by providing a unifying derivation for existing GMRL algorithms, and then theoretically analyse both the bias and the variance of existing gradient estimation methods. On understanding the underlying principles of bias, we propose two mitigation solutions based on off-policy correction and multi-step Hessian estimation techniques. Comprehensive ablation studies have been conducted and results reveals: (1) The existence of these two biases and how they influence the meta-gradient estimation when combined with different estimator/sample size/step and learning rate. (2) The effectiveness of these mitigation approaches for meta-gradient estimation and thereby the final return on two practical Meta-RL algorithms: LOLA-DiCE and Meta-gradient Reinforcement Learning.