Parameter-Parallel Distributed Variational Quantum Algorithm

Variational quantum algorithms (VQAs) have emerged as a promising near-term technique to explore practical quantum advantage on noisy intermediate-scale quantum (NISQ) devices. However, the inefficient parameter training process due to the incompatibility with backpropagation and the cost of a large number of measurements, posing a great challenge to the large-scale development of VQAs. Here, we propose a parameter-parallel distributed variational quantum algorithm (PPD-VQA), to accelerate the training process by parameter-parallel training with multiple quantum processors. To maintain the high performance of PPD-VQA in the realistic noise scenarios, a alternate training strategy is proposed to alleviate the acceleration attenuation caused by noise differences among multiple quantum processors, which is an unavoidable common problem of distributed VQA. Besides, the gradient compression is also employed to overcome the potential communication bottlenecks. The achieved results suggest that the PPD-VQA could provide a practical solution for coordinating multiple quantum processors to handle large-scale real-word applications.

PCA: Semi-supervised Segmentation with Patch Confidence Adversarial Training

Deep learning based semi-supervised learning (SSL) methods have achieved strong performance in medical image segmentation, which can alleviate doctors' expensive annotation by utilizing a large amount of unlabeled data. Unlike most existing semi-supervised learning methods, adversarial training based methods distinguish samples from different sources by learning the data distribution of the segmentation map, leading the segmenter to generate more accurate predictions. We argue that the current performance restrictions for such approaches are the problems of feature extraction and learning preference. In this paper, we propose a new semi-supervised adversarial method called Patch Confidence Adversarial Training (PCA) for medical image segmentation. Rather than single scalar classification results or pixel-level confidence maps, our proposed discriminator creates patch confidence maps and classifies them at the scale of the patches. The prediction of unlabeled data learns the pixel structure and context information in each patch to get enough gradient feedback, which aids the discriminator in convergent to an optimal state and improves semi-supervised segmentation performance. Furthermore, at the discriminator's input, we supplement semantic information constraints on images, making it simpler for unlabeled data to fit the expected data distribution. Extensive experiments on the Automated Cardiac Diagnosis Challenge (ACDC) 2017 dataset and the Brain Tumor Segmentation (BraTS) 2019 challenge dataset show that our method outperforms the state-of-the-art semi-supervised methods, which demonstrates its effectiveness for medical image segmentation.

Efficient and Accurate Physics-aware Multiplex Graph Neural Networks for 3D Small Molecules and Macromolecule Complexes

Recent advances in applying Graph Neural Networks (GNNs) to molecular science have showcased the power of learning three-dimensional (3D) structure representations with GNNs. However, most existing GNNs suffer from the limitations of insufficient modeling of diverse interactions, computational expensive operations, and ignorance of vectorial values. Here, we tackle these limitations by proposing a novel GNN model, Physics-aware Multiplex Graph Neural Network (PaxNet), to efficiently and accurately learn the representations of 3D molecules for both small organic compounds and macromolecule complexes. PaxNet separates the modeling of local and non-local interactions inspired by molecular mechanics, and reduces the expensive angle-related computations. Besides scalar properties, PaxNet can also predict vectorial properties by learning an associated vector for each atom. To evaluate the performance of PaxNet, we compare it with state-of-the-art baselines in two tasks. On small molecule dataset for predicting quantum chemical properties, PaxNet reduces the prediction error by 15% and uses 73% less memory than the best baseline. On macromolecule dataset for predicting protein-ligand binding affinities, PaxNet outperforms the best baseline while reducing the memory consumption by 33% and the inference time by 85%. Thus, PaxNet provides a universal, robust and accurate method for large-scale machine learning of molecules.

Light Field Raindrop Removal via 4D Re-sampling

The Light Field Raindrop Removal (LFRR) aims to restore the background areas obscured by raindrops in the Light Field (LF). Compared with single image, the LF provides more abundant information by regularly and densely sampling the scene. Since raindrops have larger disparities than the background in the LF, the majority of texture details occluded by raindrops are visible in other views. In this paper, we propose a novel LFRR network by directly utilizing the complementary pixel information of raindrop-free areas in the input raindrop LF, which consists of the re-sampling module and the refinement module. Specifically, the re-sampling module generates a new LF which is less polluted by raindrops through re-sampling position predictions and the proposed 4D interpolation. The refinement module improves the restoration of the completely occluded background areas and corrects the pixel error caused by 4D interpolation. Furthermore, we carefully build the first real scene LFRR dataset for model training and validation. Experiments demonstrate that the proposed method can effectively remove raindrops and achieves state-of-the-art performance in both background restoration and view consistency maintenance.

Analyzing and Simulating User Utterance Reformulation in Conversational Recommender Systems

User simulation has been a cost-effective technique for evaluating conversational recommender systems. However, building a human-like simulator is still an open challenge. In this work, we focus on how users reformulate their utterances when a conversational agent fails to understand them. First, we perform a user study, involving five conversational agents across different domains, to identify common reformulation types and their transition relationships. A common pattern that emerges is that persistent users would first try to rephrase, then simplify, before giving up. Next, to incorporate the observed reformulation behavior in a user simulator, we introduce the task of reformulation sequence generation: to generate a sequence of reformulated utterances with a given intent (rephrase or simplify). We develop methods by extending transformer models guided by the reformulation type and perform further filtering based on estimated reading difficulty. We demonstrate the effectiveness of our approach using both automatic and human evaluation.

"Think Before You Speak": Improving Multi-Action Dialog Policy by Planning Single-Action Dialogs

Multi-action dialog policy (MADP), which generates multiple atomic dialog actions per turn, has been widely applied in task-oriented dialog systems to provide expressive and efficient system responses. Existing MADP models usually imitate action combinations from the labeled multi-action dialog samples. Due to data limitations, they generalize poorly toward unseen dialog flows. While interactive learning and reinforcement learning algorithms can be applied to incorporate external data sources of real users and user simulators, they take significant manual effort to build and suffer from instability. To address these issues, we propose Planning Enhanced Dialog Policy (PEDP), a novel multi-task learning framework that learns single-action dialog dynamics to enhance multi-action prediction. Our PEDP method employs model-based planning for conceiving what to express before deciding the current response through simulating single-action dialogs. Experimental results on the MultiWOZ dataset demonstrate that our fully supervised learning-based method achieves a solid task success rate of 90.6%, improving 3% compared to the state-of-the-art methods.

Metaphorical User Simulators for Evaluating Task-oriented Dialogue Systems

Task-oriented dialogue systems (TDSs) are assessed mainly in an offline setting or through human evaluation. The evaluation is often limited to single-turn or very time-intensive. As an alternative, user simulators that mimic user behavior allow us to consider a broad set of user goals to generate human-like conversations for simulated evaluation. Employing existing user simulators to evaluate TDSs is challenging as user simulators are primarily designed to optimize dialogue policies for TDSs and have limited evaluation capability. Moreover, the evaluation of user simulators is an open challenge. In this work, we proposes a metaphorical user simulator for endto-end TDS evaluation. We also propose a tester-based evaluation framework to generate variants, i.e., dialogue systems with different capabilities. Our user simulator constructs a metaphorical user model that assists the simulator in reasoning by referring to prior knowledge when encountering new items. We estimate the quality of simulators by checking the simulated interactions between simulators and variants. Our experiments are conducted using three TDS datasets. The metaphorical user simulator demonstrates better consistency with manual evaluation than Agenda-based simulator and Seq2seq model on three datasets; our tester framework demonstrates efficiency, and our approach demonstrates better generalization and scalability.

StruBERT: Structure-aware BERT for Table Search and Matching

A large amount of information is stored in data tables. Users can search for data tables using a keyword-based query. A table is composed primarily of data values that are organized in rows and columns providing implicit structural information. A table is usually accompanied by secondary information such as the caption, page title, etc., that form the textual information. Understanding the connection between the textual and structural information is an important yet neglected aspect in table retrieval as previous methods treat each source of information independently. In addition, users can search for data tables that are similar to an existing table, and this setting can be seen as a content-based table retrieval. In this paper, we propose StruBERT, a structure-aware BERT model that fuses the textual and structural information of a data table to produce context-aware representations for both textual and tabular content of a data table. StruBERT features are integrated in a new end-to-end neural ranking model to solve three table-related downstream tasks: keyword- and content-based table retrieval, and table similarity. We evaluate our approach using three datasets, and we demonstrate substantial improvements in terms of retrieval and classification metrics over state-of-the-art methods.

DuMLP-Pin: A Dual-MLP-dot-product Permutation-invariant Network for Set Feature Extraction

Existing permutation-invariant methods can be divided into two categories according to the aggregation scope, i.e. global aggregation and local one. Although the global aggregation methods, e. g., PointNet and Deep Sets, get involved in simpler structures, their performance is poorer than the local aggregation ones like PointNet++ and Point Transformer. It remains an open problem whether there exists a global aggregation method with a simple structure, competitive performance, and even much fewer parameters. In this paper, we propose a novel global aggregation permutation-invariant network based on dual MLP dot-product, called DuMLP-Pin, which is capable of being employed to extract features for set inputs, including unordered or unstructured pixel, attribute, and point cloud data sets. We strictly prove that any permutation-invariant function implemented by DuMLP-Pin can be decomposed into two or more permutation-equivariant ones in a dot-product way as the cardinality of the given input set is greater than a threshold. We also show that the DuMLP-Pin can be viewed as Deep Sets with strong constraints under certain conditions. The performance of DuMLP-Pin is evaluated on several different tasks with diverse data sets. The experimental results demonstrate that our DuMLP-Pin achieves the best results on the two classification problems for pixel sets and attribute sets. On both the point cloud classification and the part segmentation, the accuracy of DuMLP-Pin is very close to the so-far best-performing local aggregation method with only a 1-2% difference, while the number of required parameters is significantly reduced by more than 85% in classification and 69% in segmentation, respectively. The code is publicly available on https://github.com/JaronTHU/DuMLP-Pin.

Exploration of Dark Chemical Genomics Space via Portal Learning: Applied to Targeting the Undruggable Genome and COVID-19 Anti-Infective Polypharmacology

Advances in biomedicine are largely fueled by exploring uncharted territories of human biology. Machine learning can both enable and accelerate discovery, but faces a fundamental hurdle when applied to unseen data with distributions that differ from previously observed ones -- a common dilemma in scientific inquiry. We have developed a new deep learning framework, called {\textit{Portal Learning}}, to explore dark chemical and biological space. Three key, novel components of our approach include: (i) end-to-end, step-wise transfer learning, in recognition of biology's sequence-structure-function paradigm, (ii) out-of-cluster meta-learning, and (iii) stress model selection. Portal Learning provides a practical solution to the out-of-distribution (OOD) problem in statistical machine learning. Here, we have implemented Portal Learning to predict chemical-protein interactions on a genome-wide scale. Systematic studies demonstrate that Portal Learning can effectively assign ligands to unexplored gene families (unknown functions), versus existing state-of-the-art methods, thereby allowing us to target previously "undruggable" proteins and design novel polypharmacological agents for disrupting interactions between SARS-CoV-2 and human proteins. Portal Learning is general-purpose and can be further applied to other areas of scientific inquiry.