OpenRaiser/Intern-Atlas huggingface dataset:
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space
Venue: arXiv cs.LG 2022
Year: 2022

Efficient exploration of the chemical space to search the candidate drugs that satisfy various constraints is a fundamental task of drug discovery. Advanced deep generative methods attempt to optimize the molecules in the compact latent space instead of the discrete original space, but the mapping between the original and latent spaces is always kept unchanged during the entire optimization process. The unchanged mapping makes those methods challenging to fast adapt to various optimization scenes and leads to the great demand for assessed molecules (samples) to provide optimization direction, which is a considerable expense for drug discovery. To this end, we design a sample-efficient molecular generative method, HelixMO, which explores the scene-sensitive latent space to promote sample efficiency. The scene-sensitive latent space focuses more on modeling the promising molecules by dynamically adjusting the space mapping by leveraging the correlations between the general and scene-specific characteristics during the optimization process. Extensive experiments demonstrate that HelixMO can achieve competitive performance with only a few assessed samples on four molecular optimization scenes. Ablation studies verify the positive impact of the scene-specific latent space, which is capable of identifying the critical characteristics of the promising molecules. We also deployed HelixMO on the website PaddleHelix (https://paddlehelix.baidu.com/app/drug/drugdesign/forecast) to provide drug design service.
Trap of Feature Diversity in the Learning of MLPs
Venue: arXiv cs.LG 2022
Year: 2022

In this paper, we focus on a typical two-phase phenomenon in the learning of multi-layer perceptrons (MLPs), and we aim to explain the reason for the decrease of feature diversity in the first phase. Specifically, people find that, in the training of MLPs, the training loss does not decrease significantly until the second phase. To this end, we further explore the reason why the diversity of features over different samples keeps decreasing in the first phase, which hurts the optimization of MLPs. We explain such a phenomenon in terms of the learning dynamics of MLPs. Furthermore, we theoretically explain why four typical operations can alleviate the decrease of the feature diversity.
Learning Optimal Predictive Checklists
Venue: arXiv cs.LG 2022
Year: 2022

Checklists are simple decision aids that are often used to promote safety and reliability in clinical applications. In this paper, we present a method to learn checklists for clinical decision support. We represent predictive checklists as discrete linear classifiers with binary features and unit weights. We then learn globally optimal predictive checklists from data by solving an integer programming problem. Our method allows users to customize checklists to obey complex constraints, including constraints to enforce group fairness and to binarize real-valued features at training time. In addition, it pairs models with an optimality gap that can inform model development and determine the feasibility of learning sufficiently accurate checklists on a given dataset. We pair our method with specialized techniques that speed up its ability to train a predictive checklist that performs well and has a small optimality gap. We benchmark the performance of our method on seven clinical classification problems, and demonstrate its practical benefits by training a short-form checklist for PTSD screening. Our results show that our method can fit simple predictive checklists that perform well and that can easily be customized to obey a rich class of custom constraints.
Batch Normalization Tells You Which Filter is Important
Venue: arXiv cs.CV 2022
Year: 2022

The goal of filter pruning is to search for unimportant filters to remove in order to make convolutional neural networks (CNNs) efficient without sacrificing the performance in the process. The challenge lies in finding information that can help determine how important or relevant each filter is with respect to the final output of neural networks. In this work, we share our observation that the batch normalization (BN) parameters of pre-trained CNNs can be used to estimate the feature distribution of activation outputs, without processing of training data. Upon observation, we propose a simple yet effective filter pruning method by evaluating the importance of each filter based on the BN parameters of pre-trained CNNs. The experimental results on CIFAR-10 and ImageNet demonstrate that the proposed method can achieve outstanding performance with and without fine-tuning in terms of the trade-off between the accuracy drop and the reduction in computational complexity and number of parameters of pruned networks.
Multi-task Self-distillation for Graph-based Semi-Supervised Learning
Venue: arXiv cs.LG 2022
Year: 2022

Graph convolutional networks have made great progress in graph-based semi-supervised learning. Existing methods mainly assume that nodes connected by graph edges are prone to have similar attributes and labels, so that the features smoothed by local graph structures can reveal the class similarities. However, there often exist mismatches between graph structures and labels in many real-world scenarios, where the structures may propagate misleading features or labels that eventually affect the model performance. In this paper, we propose a multi-task self-distillation framework that injects self-supervised learning and self-distillation into graph convolutional networks to separately address the mismatch problem from the structure side and the label side. First, we formulate a self-supervision pipeline based on pre-text tasks to capture different levels of similarities in graphs. The feature extraction process is encouraged to capture more complex proximity by jointly optimizing the pre-text task and the target task. Consequently, the local feature aggregations are improved from the structure side. Second, self-distillation uses soft labels of the model itself as additional supervision, which has similar effects as label smoothing. The knowledge from the classification pipeline and the self-supervision pipeline is collectively distilled to improve the generalization ability of the model from the label side. Experiment results show that the proposed method obtains remarkable performance gains under several classic graph convolutional architectures.
GraphCode2Vec: Generic Code Embedding via Lexical and Program Dependence Analyses
Venue: arXiv cs.SE 2022
Year: 2022

Code embedding is a keystone in the application of machine learning on several Software Engineering (SE) tasks. To effectively support a plethora of SE tasks, the embedding needs to capture program syntax and semantics in a way that is generic. To this end, we propose the first self-supervised pre-training approach (called GraphCode2Vec) which produces task-agnostic embedding of lexical and program dependence features. GraphCode2Vec achieves this via a synergistic combination of code analysis and Graph Neural Networks. GraphCode2Vec is generic, it allows pre-training, and it is applicable to several SE downstream tasks. We evaluate the effectiveness of GraphCode2Vec on four (4) tasks (method name prediction, solution classification, mutation testing and overfitted patch classification), and compare it with four (4) similarly generic code embedding baselines (Code2Seq, Code2Vec, CodeBERT, GraphCodeBERT) and 7 task-specific, learning-based methods. In particular, GraphCode2Vec is more effective than both generic and task-specific learning-based baselines. It is also complementary and comparable to GraphCodeBERT (a larger and more complex model). We also demonstrate through a probing and ablation study that GraphCode2Vec learns lexical and program dependence features and that self-supervised pre-training improves effectiveness.
Australia's Approach to AI Governance in Security and Defence
Venue: arXiv cs.CY 2022
Year: 2022

Australia is a leading AI nation with strong allies and partnerships. Australia has prioritised the development of robotics, AI, and autonomous systems to develop sovereign capability for the military. Australia commits to Article 36 reviews of all new means and methods of warfare to ensure weapons and weapons systems are operated within acceptable systems of control. Additionally, Australia has undergone significant reviews of the risks of AI to human rights and within intelligence organisations and has committed to producing ethics guidelines and frameworks in Security and Defence. Australia is committed to OECD's values-based principles for the responsible stewardship of trustworthy AI as well as adopting a set of National AI ethics principles. While Australia has not adopted an AI governance framework specifically for the Australian Defence Organisation (ADO); Defence Science and Technology Group (DSTG) has published 'A Method for Ethical AI in Defence' (MEAID) technical report which includes a framework and pragmatic tools for managing ethical and legal risks for military applications of AI. Australia can play a leadership role by integrating legal and ethical considerations into its ADO AI capability acquisition process. This requires a policy framework that defines its legal and ethical requirements, is informed by Defence industry stakeholders, and provides a practical methodology to integrate legal and ethical risk mitigation strategies into the acquisition process.
Putting 3D Spatially Sparse Networks on a Diet
Venue: arXiv cs.CV 2022
Year: 2022

3D neural networks have become prevalent for many 3D vision tasks including object detection, segmentation, registration, and various perception tasks for 3D inputs. However, due to the sparsity and irregularity of 3D data, custom 3D operators or network designs have been the primary focus of research, while the size of networks or efficacy of parameters has been overlooked. In this work, we perform the first comprehensive study on the weight sparsity of spatially sparse 3D convolutional networks and propose a compact weight-sparse and spatially sparse 3D convnet (WS^3-Convnet) for semantic and instance segmentation on the real-world indoor and outdoor datasets. We employ various network pruning strategies to find compact networks and show our WS^3-Convnet achieves minimal loss in performance (2.15\% drop) with orders-of-magnitude smaller number of parameters (99\% compression rate) and computational cost (95\% reduction). Finally, we systematically analyze the compression patterns of WS^3-Convnet and show interesting emerging sparsity patterns common in our compressed networks to further speed up inference (45\% faster). \keywords{Efficient network architecture, Network pruning, 3D scene segmentation, Spatially sparse convolution}
Unifying information propagation models on networks and influence maximization
Venue: arXiv cs.SI 2022
Year: 2022

Information propagation on networks is a central theme in social, behavioral, and economic sciences, with important theoretical and practical implications, such as the influence maximization problem for viral marketing. Here, we consider a model that unifies the classical independent cascade models and the linear threshold models, and generalise them by considering continuous variables and allowing feedback in the dynamics. We then formulate its influence maximization as a mixed integer nonlinear programming problem and adopt derivative-free methods. Furthermore, we show that the problem can be exactly solved in the special case of linear dynamics, where the selection criterion is closely related to the Katz centrality, and propose a customized direct search method with local convergence. We then demonstrate the close-to-optimal performance of the customized direct search numerically on both synthetic and real networks.
Dimensions of Motion: Monocular Prediction through Flow Subspaces
Venue: arXiv cs.CV 2022
Year: 2022

We introduce a way to learn to estimate a scene representation from a single image by predicting a low-dimensional subspace of optical flow for each training example, which encompasses the variety of possible camera and object movement. Supervision is provided by a novel loss which measures the distance between this predicted flow subspace and an observed optical flow. This provides a new approach to learning scene representation tasks, such as monocular depth prediction or instance segmentation, in an unsupervised fashion using in-the-wild input videos without requiring camera poses, intrinsics, or an explicit multi-view stereo step. We evaluate our method in multiple settings, including an indoor depth prediction task where it achieves comparable performance to recent methods trained with more supervision.
Learning Neural Light Fields with Ray-Space Embedding Networks
Venue: arXiv cs.CV 2022
Year: 2022

Neural radiance fields (NeRFs) produce state-of-the-art view synthesis results. However, they are slow to render, requiring hundreds of network evaluations per pixel to approximate a volume rendering integral. Baking NeRFs into explicit data structures enables efficient rendering, but results in a large increase in memory footprint and, in many cases, a quality reduction. In this paper, we propose a novel neural light field representation that, in contrast, is compact and directly predicts integrated radiance along rays. Our method supports rendering with a single network evaluation per pixel for small baseline light field datasets and can also be applied to larger baselines with only a few evaluations per pixel. At the core of our approach is a ray-space embedding network that maps the 4D ray-space manifold into an intermediate, interpolable latent space. Our method achieves state-of-the-art quality on dense forward-facing datasets such as the Stanford Light Field dataset. In addition, for forward-facing scenes with sparser inputs we achieve results that are competitive with NeRF-based approaches in terms of quality while providing a better speed/quality/memory trade-off with far fewer network evaluations.
Revisiting Neuron Coverage for DNN Testing: A Layer-Wise and Distribution-Aware Criterion
Venue: arXiv cs.LG 2022
Year: 2022

Various deep neural network (DNN) coverage criteria have been proposed to assess DNN test inputs and steer input mutations. The coverage is characterized via neurons having certain outputs, or the discrepancy between neuron outputs. Nevertheless, recent research indicates that neuron coverage criteria show little correlation with test suite quality. In general, DNNs approximate distributions, by incorporating hierarchical layers, to make predictions for inputs. Thus, we champion to deduce DNN behaviors based on its approximated distributions from a layer perspective. A test suite should be assessed using its induced layer output distributions. Accordingly, to fully examine DNN behaviors, input mutation should be directed toward diversifying the approximated distributions. This paper summarizes eight design requirements for DNN coverage criteria, taking into account distribution properties and practical concerns. We then propose a new criterion, NeuraL Coverage (NLC), that satisfies all design requirements. NLC treats a single DNN layer as the basic computational unit (rather than a single neuron) and captures four critical properties of neuron output distributions. Thus, NLC accurately describes how DNNs comprehend inputs via approximated distributions. We demonstrate that NLC is significantly correlated with the diversity of a test suite across a number of tasks (classification and generation) and data formats (image and text). Its capacity to discover DNN prediction errors is promising. Test input mutation guided by NLC results in a greater quality and diversity of exposed erroneous behaviors.
Characterizing Retweet Bots: The Case of Black Market Accounts
Venue: arXiv cs.SI 2022
Year: 2022

Malicious Twitter bots are detrimental to public discourse on social media. Past studies have looked at spammers, fake followers, and astroturfing bots, but retweet bots, which artificially inflate content, are not well understood. In this study, we characterize retweet bots that have been uncovered by purchasing retweets from the black market. We detect whether they are fake or genuine accounts involved in inauthentic activities and what they do in order to appear legitimate. We also analyze their differences from human-controlled accounts. From our findings on the nature and life-cycle of retweet bots, we also point out several inconsistencies between the retweet bots used in this work and bots studied in prior works. Our findings challenge some of the fundamental assumptions related to bots and in particular how to detect them.
Implicit Neural Deformation for Sparse-View Face Reconstruction
Venue: arXiv cs.CV 2022
Year: 2022

In this work, we present a new method for 3D face reconstruction from sparse-view RGB images. Unlike previous methods which are built upon 3D morphable models (3DMMs) with limited details, we leverage an implicit representation to encode rich geometric features. Our overall pipeline consists of two major components, including a geometry network, which learns a deformable neural signed distance function (SDF) as the 3D face representation, and a rendering network, which learns to render on-surface points of the neural SDF to match the input images via self-supervised optimization. To handle in-the-wild sparse-view input of the same target with different expressions at test time, we propose residual latent code to effectively expand the shape space of the learned implicit face representation as well as a novel view-switch loss to enforce consistency among different views. Our experimental results on several benchmark datasets demonstrate that our approach outperforms alternative baselines and achieves superior face reconstruction results compared to state-of-the-art methods.
Long-Tail Session-based Recommendation from Calibration
Venue: arXiv cs.IR 2022
Year: 2022

Accurate predictions in session-based recommendations have progressed, but a few studies have focused on skewed recommendation lists caused by popularity bias. Existing models for mitigating popularity bias have attempted to reduce the overconcentration of popular items by amplifying scores of less popular items. However, they normally ignore the users' different preferences toward long-tail items. Thus, we incorporate calibration, where calibrated recommendations reflect the users' interests in recommendation lists with appropriate proportions, to mitigate the popularity bias from the user's perspective. Specifically, we propose a calibration module to predict the ratio of tail items in the recommendation list from the session representation, and align it to the ongoing session. Additionally, we utilize a two-stage curriculum training strategy to improve prediction in the calibration module. Experiments on benchmark datasets show that our model can both achieve the competitive accuracy of recommendation and provide more tail items.
NL-Augmenter: A Framework for Task-Sensitive Natural Language Augmentation
Venue: arXiv cs.CL 2022
Year: 2022

Data augmentation is an important component in the robustness evaluation of models in natural language processing (NLP) and in enhancing the diversity of the data they are trained on. In this paper, we present NL-Augmenter, a new participatory Python-based natural language augmentation framework which supports the creation of both transformations (modifications to the data) and filters (data splits according to specific features). We describe the framework and an initial set of 117 transformations and 23 filters for a variety of natural language tasks. We demonstrate the efficacy of NL-Augmenter by using several of its transformations to analyze the robustness of popular natural language models. The infrastructure, datacards and robustness analysis results are available publicly on the NL-Augmenter repository (https://github.com/GEM-benchmark/NL-Augmenter).
Revisiting LiDAR Registration and Reconstruction: A Range Image Perspective
Venue: arXiv cs.CV 2022
Year: 2022

Spinning LiDAR data are prevalent for 3D vision tasks. Since LiDAR data is presented in the form of point clouds, expensive 3D operations are usually required. This paper revisits spinning LiDAR scan formation and presents a cylindrical range image representation with a ray-wise projection/unprojection model. It is built upon raw scans and supports lossless conversion from 2D to 3D, allowing fast 2D operations, including 2D index-based neighbor search and downsampling. We then propose, to the best of our knowledge, the first multi-scale registration and dense signed distance function (SDF) reconstruction system for LiDAR range images. We further collect a dataset of indoor and outdoor LiDAR scenes in the posed range image format. A comprehensive evaluation of registration and reconstruction is conducted on the proposed dataset and the KITTI dataset. Experiments demonstrate that our approach outperforms surface reconstruction baselines and achieves similar performance to state-of-the-art LiDAR registration methods, including a modern learning-based registration approach. Thanks to the simplicity, our registration runs at 100Hz and SDF reconstruction in real time. The dataset and a modularized C++/Python toolbox will be released.
Influential Node Ranking in Complex Information Networks Using A Randomized Dynamics-Sensitive Approach
Venue: arXiv cs.SI 2022
Year: 2022

Identifying the most influential nodes in information networks has been the focus of many research studies. This problem has crucial applications in various contexts, such as controlling the propagation of viruses or rumours in real-world networks. While existing approaches mostly rely on the structural properties of networks and generate static rankings, in this work we propose a novel method that is responsive to any change in the diffusion dynamics. The main idea is to approximate the influential ability (influentiality) of a node with the reachability of other nodes from that node in a set of random sub-graphs. To this end, several random sub-graphs are sampled from the original network and then a hyper-graph is created in which each sub-graph is represented with a hyper-edge. From a theoretical standpoint, one can argue that a factor of the degree of nodes in the hyper-graph approximates influentiality. From an empirical perspective, the proposed model not only achieves the highest correlation with the ground-truth ranking, but also the ranking generated by this method hits the highest level of uniqueness and uniformity. Theoretical and practical analysis of the running time of this method also confirms a competitive running time compared with state-of-the-art methods.
CSG0: Continual Urban Scene Generation with Zero Forgetting
Venue: arXiv cs.CV 2022
Year: 2022

With the rapid advances in generative adversarial networks (GANs), the visual quality of synthesised scenes keeps improving, including for complex urban scenes with applications to automated driving. We address in this work a continual scene generation setup in which GANs are trained on a stream of distinct domains; ideally, the learned models should eventually be able to generate new scenes in all seen domains. This setup reflects the real-life scenario where data are continuously acquired in different places at different times. In such a continual setup, we aim for learning with zero forgetting, \IE, with no degradation in synthesis quality over earlier domains due to catastrophic forgetting. To this end, we introduce a novel framework that not only (i) enables seamless knowledge transfer in continual training but also (ii) guarantees zero forgetting with a small overhead cost. While being more memory efficient, thanks to continual learning, our model obtains better synthesis quality as compared against the brute-force solution that trains one full model for each domain. Especially, under extreme low-data regimes, our approach outperforms the brute-force one by a large margin.