HRBF-Fusion: Accurate 3D reconstruction from RGB-D data using on-the-fly implicits

Reconstruction of high-fidelity 3D objects or scenes is a fundamental research problem. Recent advances in RGB-D fusion have demonstrated the potential of producing 3D models from consumer-level RGB-D cameras. However, due to the discrete nature and limited resolution of their surface representations (e.g., point- or voxel-based), existing approaches suffer from the accumulation of errors in camera tracking and distortion in the reconstruction, which leads to an unsatisfactory 3D reconstruction. In this paper, we present a method using on-the-fly implicits of Hermite Radial Basis Functions (HRBFs) as a continuous surface representation for camera tracking in an existing RGB-D fusion framework. Furthermore, curvature estimation and confidence evaluation are coherently derived from the inherent surface properties of the on-the-fly HRBF implicits, which devote to a data fusion with better quality. We argue that our continuous but on-the-fly surface representation can effectively mitigate the impact of noise with its robustness and constrain the reconstruction with inherent surface smoothness when being compared with discrete representations. Experimental results on various real-world and synthetic datasets demonstrate that our HRBF-fusion outperforms the state-of-the-art approaches in terms of tracking robustness and reconstruction accuracy.

AD-NEGF: An End-to-End Differentiable Quantum Transport Simulator for Sensitivity Analysis and Inverse Problems

Since proposed in the 70s, the Non-Equilibrium Green Function (NEGF) method has been recognized as a standard approach to quantum transport simulations. Although it achieves superiority in simulation accuracy, the tremendous computational cost makes it unbearable for high-throughput simulation tasks such as sensitivity analysis, inverse design, etc. In this work, we propose AD-NEGF, to our best knowledge the first end-to-end differentiable NEGF model for quantum transport simulations. We implement the entire numerical process in PyTorch, and design customized backward pass with implicit layer techniques, which provides gradient information at an affordable cost while guaranteeing the correctness of the forward simulation. The proposed model is validated with applications in calculating differential physical quantities, empirical parameter fitting, and doping optimization, which demonstrates its capacity to accelerate the material design process by conducting gradient-based parameter optimization.

Settling the Communication Complexity for Distributed Offline Reinforcement Learning

We study a novel setting in offline reinforcement learning (RL) where a number of distributed machines jointly cooperate to solve the problem but only one single round of communication is allowed and there is a budget constraint on the total number of information (in terms of bits) that each machine can send out. For value function prediction in contextual bandits, and both episodic and non-episodic MDPs, we establish information-theoretic lower bounds on the minimax risk for distributed statistical estimators; this reveals the minimum amount of communication required by any offline RL algorithms. Specifically, for contextual bandits, we show that the number of bits must scale at least as $\Omega(AC)$ to match the centralised minimax optimal rate, where $A$ is the number of actions and $C$ is the context dimension; meanwhile, we reach similar results in the MDP settings. Furthermore, we develop learning algorithms based on least-squares estimates and Monte-Carlo return estimates and provide a sharp analysis showing that they can achieve optimal risk up to logarithmic factors. Additionally, we also show that temporal difference is unable to efficiently utilise information from all available devices under the single-round communication setting due to the initial bias of this method. To our best knowledge, this paper presents the first minimax lower bounds for distributed offline RL problems.

Obtaining Dyadic Fairness by Optimal Transport

Fairness has been taken as a critical metric on machine learning models. Many works studying how to obtain fairness for different tasks emerge. This paper considers obtaining fairness for link prediction tasks, which can be measured by dyadic fairness. We aim to propose a pre-processing methodology to obtain dyadic fairness through data repairing and optimal transport. To obtain dyadic fairness with satisfying flexibility and unambiguity requirements, we transform the dyadic repairing to the conditional distribution alignment problem based on optimal transport and obtain theoretical results on the connection between the proposed alignment and dyadic fairness. The optimal transport-based dyadic fairness algorithm is proposed for graph link prediction. Our proposed algorithm shows superior results on obtaining fairness compared with the other pre-processing methods on two benchmark graph datasets.

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.