OpenRaiser/Intern-Atlas huggingface dataset:
TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery
Venue: arXiv cs.LG 2022
Year: 2022

Machine learning has huge potential to revolutionize the field of drug discovery and is attracting increasing attention in recent years. However, lacking domain knowledge (e.g., which tasks to work on), standard benchmarks and data preprocessing pipelines are the main obstacles for machine learning researchers to work in this domain. To facilitate the progress of machine learning for drug discovery, we develop TorchDrug, a powerful and flexible machine learning platform for drug discovery built on top of PyTorch. TorchDrug benchmarks a variety of important tasks in drug discovery, including molecular property prediction, pretrained molecular representations, de novo molecular design and optimization, retrosynthsis prediction, and biomedical knowledge graph reasoning. State-of-the-art techniques based on geometric deep learning (or graph machine learning), deep generative models, reinforcement learning and knowledge graph reasoning are implemented for these tasks. TorchDrug features a hierarchical interface that facilitates customization from both novices and experts in this domain. Tutorials, benchmark results and documentation are available at https://torchdrug.ai. Code is released under Apache License 2.0.
Single-shot Hyper-parameter Optimization for Federated Learning: A General Algorithm & Analysis
Venue: arXiv cs.LG 2022
Year: 2022

We address the relatively unexplored problem of hyper-parameter optimization (HPO) for federated learning (FL-HPO). We introduce Federated Loss SuRface Aggregation (FLoRA), a general FL-HPO solution framework that can address use cases of tabular data and any Machine Learning (ML) model including gradient boosting training algorithms and therefore further expands the scope of FL-HPO. FLoRA enables single-shot FL-HPO: identifying a single set of good hyper-parameters that are subsequently used in a single FL training. Thus, it enables FL-HPO solutions with minimal additional communication overhead compared to FL training without HPO. We theoretically characterize the optimality gap of FL-HPO, which explicitly accounts for the heterogeneous non-IID nature of the parties' local data distributions, a dominant characteristic of FL systems. Our empirical evaluation of FLoRA for multiple ML algorithms on seven OpenML datasets demonstrates significant model accuracy improvements over the considered baseline, and robustness to increasing number of parties involved in FL-HPO training.
Morse Graphs: Topological Tools for Analyzing the Global Dynamics of Robot Controllers
Venue: arXiv cs.RO 2022
Year: 2022

Understanding the global dynamics of a robot controller, such as identifying attractors and their regions of attraction (RoA), is important for safe deployment and synthesizing more effective hybrid controllers. This paper proposes a topological framework to analyze the global dynamics of robot controllers, even data-driven ones, in an effective and explainable way. It builds a combinatorial representation representing the underlying system's state space and non-linear dynamics, which is summarized in a directed acyclic graph, the Morse graph. The approach only probes the dynamics locally by forward propagating short trajectories over a state-space discretization, which needs to be a Lipschitz-continuous function. The framework is evaluated given either numerical or data-driven controllers for classical robotic benchmarks. It is compared against established analytical and recent machine learning alternatives for estimating the RoAs of such controllers. It is shown to outperform them in accuracy and efficiency. It also provides deeper insights as it describes the global dynamics up to the discretization's resolution. This allows to use the Morse graph to identify how to synthesize controllers to form improved hybrid solutions or how to identify the physical limitations of a robotic system.
Generalizable Information Theoretic Causal Representation
Venue: arXiv cs.LG 2022
Year: 2022

It is evidence that representation learning can improve model's performance over multiple downstream tasks in many real-world scenarios, such as image classification and recommender systems. Existing learning approaches rely on establishing the correlation (or its proxy) between features and the downstream task (labels), which typically results in a representation containing cause, effect and spurious correlated variables of the label. Its generalizability may deteriorate because of the unstability of the non-causal parts. In this paper, we propose to learn causal representation from observational data by regularizing the learning procedure with mutual information measures according to our hypothetical causal graph. The optimization involves a counterfactual loss, based on which we deduce a theoretical guarantee that the causality-inspired learning is with reduced sample complexity and better generalization ability. Extensive experiments show that the models trained on causal representations learned by our approach is robust under adversarial attacks and distribution shift.
SWIM: Selective Write-Verify for Computing-in-Memory Neural Accelerators
Venue: arXiv cs.LG 2022
Year: 2022

Computing-in-Memory architectures based on non-volatile emerging memories have demonstrated great potential for deep neural network (DNN) acceleration thanks to their high energy efficiency. However, these emerging devices can suffer from significant variations during the mapping process i.e., programming weights to the devices), and if left undealt with, can cause significant accuracy degradation. The non-ideality of weight mapping can be compensated by iterative programming with a write-verify scheme, i.e., reading the conductance and rewriting if necessary. In all existing works, such a practice is applied to every single weight of a DNN as it is being mapped, which requires extensive programming time. In this work, we show that it is only necessary to select a small portion of the weights for write-verify to maintain the DNN accuracy, thus achieving significant speedup. We further introduce a second derivative based technique SWIM, which only requires a single pass of forward and backpropagation, to efficiently select the weights that need write-verify. Experimental results on various DNN architectures for different datasets show that SWIM can achieve up to 10x programming speedup compared with conventional full-blown write-verify while attaining a comparable accuracy.
Multi-Modal Fusion in Contact-Rich Precise Tasks via Hierarchical Policy Learning
Venue: arXiv cs.RO 2022
Year: 2022

Combined visual and force feedback play an essential role in contact-rich robotic manipulation tasks. Current methods focus on developing the feedback control around a single modality while underrating the synergy of the sensors. Fusing different sensor modalities is necessary but remains challenging. A key challenge is to achieve an effective multi-modal and generalized control scheme to novel objects with precision. This paper proposes a practical multi-modal sensor fusion mechanism using hierarchical policy learning. To begin with, we use a self-supervised encoder that extracts multi-view visual features and a hybrid motion/force controller that regulates force behaviors. Next, the multi-modality fusion is simplified by hierarchical integration of the vision, force, and proprioceptive data in the reinforcement learning (RL) algorithm. Moreover, with hierarchical policy learning, the control scheme can exploit the visual feedback limits and explore the contribution of individual modality in precise tasks. Experiments indicate that robots with the control scheme could assemble objects with 0.25mm clearance in simulation. The system could be generalized to widely varied initial configurations and new shapes. Experiments validate that the simulated system can be robustly transferred to reality without fine-tuning.
The Unboxing Experience: Exploration and Design of Initial Interactions Between Children and Social Robots
Venue: arXiv cs.RO 2022
Year: 2022

Social robots are increasingly introduced into children's lives as educational and social companions, yet little is known about how these products might best be introduced to their environments. The emergence of the "unboxing" phenomenon in media suggests that introduction is key to technology adoption where initial impressions are made. To better understand this phenomenon toward designing a positive unboxing experience in the context of social robots for children, we conducted three field studies with families of children aged 8 to 13: (1) an exploratory free-play activity ($n=12$); (2) a co-design session ($n=11$) that informed the development of a prototype box and a curated unboxing experience; and (3) a user study ($n=9$) that evaluated children's experiences. Our findings suggest the unboxing experience of social robots can be improved through the design of a creative aesthetic experience that engages the child socially to guide initial interactions and foster a positive child-robot relationship.
MeNTT: A Compact and Efficient Processing-in-Memory Number Theoretic Transform (NTT) Accelerator
Venue: arXiv cs.CR 2022
Year: 2022

Lattice-based cryptography (LBC) exploiting Learning with Errors (LWE) problems is a promising candidate for post-quantum cryptography. Number theoretic transform (NTT) is the latency- and energy- dominant process in the computation of LWE problems. This paper presents a compact and efficient in-MEmory NTT accelerator, named MeNTT, which explores optimized computation in and near a 6T SRAM array. Specifically-designed peripherals enable fast and efficient modular operations. Moreover, a novel mapping strategy reduces the data flow between NTT stages into a unique pattern, which greatly simplifies the routing among processing units (i.e., SRAM column in this work), reducing energy and area overheads. The accelerator achieves significant latency and energy reductions over prior arts.
A Creativity Survey of Parallel Sorting Algorithm
Venue: arXiv cs.DC 2022
Year: 2022

Sorting is one of the most fundamental problems in the field of computer science. With the rapid development of manycore processors, it shows great importance to design efficient parallel sort algorithm on manycore architecture. This paper studies the parallel memory sorting method on modern hardware, and summarizes its research status and progress. Classify the research problems, research methods and measurement methods of the target papers and references. In the end, we summarize all the researches and list the directions not researched and innovative places. Keywords: Sorting Algorithm, Parallel Algorithm, Parallel Optimization, CPU, GPU, Memory Hierarchy
Insightful Mining Equilibria
Venue: arXiv cs.GT 2022
Year: 2022

The selfish mining attack, arguably the most famous game-theoretic attack in blockchain, indicates that the Bitcoin protocol is not incentive-compatible. Most subsequent works mainly focus on strengthening the selfish mining strategy, thus enabling a single strategic agent more likely to deviate. In sharp contrast, little attention has been paid to the resistant behavior against the selfish mining attack, let alone further equilibrium analysis for miners and mining pools in the blockchain as a multi-agent system. In this paper, first, we propose a strategy called insightful mining to counteract selfish mining. By infiltrating an undercover miner into the selfish pool, the insightful pool could acquire the number of its hidden blocks. We prove that, with this extra insight, the utility of the insightful pool could be strictly greater than the selfish pool's when they have the same mining power. Then we investigate the mining game where all pools can either choose to be honest or take the insightful mining strategy. We characterize the Nash equilibrium of this mining game, and derive three corollaries: (a) each mining game has a pure Nash equilibrium; (b) honest mining is a Nash equilibrium if the largest mining pool has a fraction of mining power no more than 1/3; (c) there are at most two insightful pools under equilibrium no matter how the mining power is distributed.
Eliciting Structural and Semantic Global Knowledge in Unsupervised Graph Contrastive Learning
Venue: arXiv cs.LG 2022
Year: 2022

Graph Contrastive Learning (GCL) has recently drawn much research interest for learning generalizable node representations in a self-supervised manner. In general, the contrastive learning process in GCL is performed on top of the representations learned by a graph neural network (GNN) backbone, which transforms and propagates the node contextual information based on its local neighborhoods. However, nodes sharing similar characteristics may not always be geographically close, which poses a great challenge for unsupervised GCL efforts due to their inherent limitations in capturing such global graph knowledge. In this work, we address their inherent limitations by proposing a simple yet effective framework -- Simple Neural Networks with Structural and Semantic Contrastive Learning} (S^3-CL). Notably, by virtue of the proposed structural and semantic contrastive learning algorithms, even a simple neural network can learn expressive node representations that preserve valuable global structural and semantic patterns. Our experiments demonstrate that the node representations learned by S^3-CL achieve superior performance on different downstream tasks compared with the state-of-the-art unsupervised GCL methods. Implementation and more experimental details are publicly available at \url{https://github.com/kaize0409/S-3-CL.}
The Complexity of SPEs in Mean-payoff Games
Venue: arXiv cs.GT 2022
Year: 2022

We establish that the subgame perfect equilibrium (SPE) threshold problem for mean-payoff games is NP-complete. While the SPE threshold problem was recently shown to be decidable (in doubly exponential time) and NP-hard, its exact worst case complexity was left open.
Survey on Self-supervised Representation Learning Using Image Transformations
Venue: arXiv cs.CV 2022
Year: 2022

Deep neural networks need huge amount of training data, while in real world there is a scarcity of data available for training purposes. To resolve these issues, self-supervised learning (SSL) methods are used. SSL using geometric transformations (GT) is a simple yet powerful technique used in unsupervised representation learning. Although multiple survey papers have reviewed SSL techniques, there is none that only focuses on those that use geometric transformations. Furthermore, such methods have not been covered in depth in papers where they are reviewed. Our motivation to present this work is that geometric transformations have shown to be powerful supervisory signals in unsupervised representation learning. Moreover, many such works have found tremendous success, but have not gained much attention. We present a concise survey of SSL approaches that use geometric transformations. We shortlist six representative models that use image transformations including those based on predicting and autoencoding transformations. We review their architecture as well as learning methodologies. We also compare the performance of these models in the object recognition task on CIFAR-10 and ImageNet datasets. Our analysis indicates the AETv2 performs the best in most settings. Rotation with feature decoupling also performed well in some settings. We then derive insights from the observed results. Finally, we conclude with a summary of the results and insights as well as highlighting open problems to be addressed and indicating various future directions.
DeepHybrid: Deep Learning on Automotive Radar Spectra and Reflections for Object Classification
Venue: arXiv cs.LG 2022
Year: 2022

Automated vehicles need to detect and classify objects and traffic participants accurately. Reliable object classification using automotive radar sensors has proved to be challenging. We propose a method that combines classical radar signal processing and Deep Learning algorithms. The range-azimuth information on the radar reflection level is used to extract a sparse region of interest from the range-Doppler spectrum. This is used as input to a neural network (NN) that classifies different types of stationary and moving objects. We present a hybrid model (DeepHybrid) that receives both radar spectra and reflection attributes as inputs, e.g. radar cross-section. Experiments show that this improves the classification performance compared to models using only spectra. Moreover, a neural architecture search (NAS) algorithm is applied to find a resource-efficient and high-performing NN. NAS yields an almost one order of magnitude smaller NN than the manually-designed one while preserving the accuracy. The proposed method can be used for example to improve automatic emergency braking or collision avoidance systems.
Query Answering with Transitive and Linear-Ordered Data
Venue: arXiv cs.LO 2022
Year: 2022

We consider entailment problems involving powerful constraint languages such as frontier-guarded existential rules in which we impose additional semantic restrictions on a set of distinguished relations. We consider restricting a relation to be transitive, restricting a relation to be the transitive closure of another relation, and restricting a relation to be a linear order. We give some natural variants of guardedness that allow inference to be decidable in each case, and isolate the complexity of the corresponding decision problems. Finally we show that slight changes in these conditions lead to undecidability.
Single UHD Image Dehazing via Interpretable Pyramid Network
Venue: arXiv cs.CV 2022
Year: 2022

Currently, most single image dehazing models cannot run an ultra-high-resolution (UHD) image with a single GPU shader in real-time. To address the problem, we introduce the principle of infinite approximation of Taylor's theorem with the Laplace pyramid pattern to build a model which is capable of handling 4K hazy images in real-time. The N branch networks of the pyramid network correspond to the N constraint terms in Taylor's theorem. Low-order polynomials reconstruct the low-frequency information of the image (e.g. color, illumination). High-order polynomials regress the high-frequency information of the image (e.g. texture). In addition, we propose a Tucker reconstruction-based regularization term that acts on each branch network of the pyramid model. It further constrains the generation of anomalous signals in the feature space. Extensive experimental results demonstrate that our approach can not only run 4K images with haze in real-time on a single GPU (80FPS) but also has unparalleled interpretability. The developed method achieves state-of-the-art (SOTA) performance on two benchmarks (O/I-HAZE) and our updated 4KID dataset while providing the reliable groundwork for subsequent optimization schemes.
Augmented Lagrangian approach to deriving discontinuous Galerkin methods for nonlinear elasticity problems
Venue: arXiv cs.CE 2022
Year: 2022

We use the augmented Lagrangian formalism to derive discontinuous Galerkin formulations for problems in nonlinear elasticity. In elasticity stress is typically a symmetric function of strain, leading to symmetric tangent stiffness matrices in Newtons method when conforming finite elements are used for discretization. By use of the augmented Lagrangian framework, we can also obtain symmetric tangent stiffness matrices in discontinuous Galerkin methods. We suggest two different approaches and give examples from plasticity and from large deformation hyperelasticity.
Winograd Convolution: A Perspective from Fault Tolerance
Venue: arXiv cs.LG 2022
Year: 2022

Winograd convolution is originally proposed to reduce the computing overhead by converting multiplication in neural network (NN) with addition via linear transformation. Other than the computing efficiency, we observe its great potential in improving NN fault tolerance and evaluate its fault tolerance comprehensively for the first time. Then, we explore the use of fault tolerance of winograd convolution for either fault-tolerant or energy-efficient NN processing. According to our experiments, winograd convolution can be utilized to reduce fault-tolerant design overhead by 27.49\% or energy consumption by 7.19\% without any accuracy loss compared to that without being aware of the fault tolerance
Improved Optimal Testing Results from Global Hypercontractivity
Venue: arXiv cs.CC 2022
Year: 2022

The problem of testing low-degree polynomials has received significant attention over the years due to its importance in theoretical computer science, and in particular in complexity theory. The problem is specified by three parameters: field size $q$, degree $d$ and proximity parameter $δ$, and the goal is to design a tester making as few as possible queries to a given function, which is able to distinguish between the case the given function has degree at most $d$, and the case the given function is $δ$-far from any degree $d$ function. A tester is called optimal if it makes $O(q^d+1/δ)$ queries (which are known to be necessary). For the field of size $q$, the natural $t$-flat tester was shown to be optimal first by Bhattacharyya et al. for $q=2$, and later by Haramaty et al. for all prime powers $q$. The dependency on the field size, however, is a tower-type function. We improve the results above, showing that the dependency on the field size is polynomial. Our approach also applies in the more general setting of lifted affine invariant codes, and is based on studying the structure of the collection of erroneous subspaces. i.e. subspaces $A$ such that $f|_{A}$ has degree greater than $d$. Towards this end, we observe that these sets are poorly expanding in the affine version of the Grassmann graph and use that to establish structural results on them via global hypercontractivity. We then use this structure to perform local correction on $f$.
Article's Scientific Prestige: measuring the impact of individual articles in the Web of Science
Venue: arXiv cs.DL 2022
Year: 2022

We performed a citation analysis on the Web of Science publications consisting of more than 63 million articles and 1.45 billion citations on 254 subjects from 1981 to 2020. We proposed the Article's Scientific Prestige (ASP) metric and compared this metric to number of citations (#Cit) and journal grade in measuring the scientific impact of individual articles in the large-scale hierarchical and multi-disciplined citation network. In contrast to #Cit, ASP, that is computed based on the eigenvector centrality, considers both direct and indirect citations, and provides steady-state evaluation cross different disciplines. We found that ASP and #Cit are not aligned for most articles, with a growing mismatch amongst the less cited articles. While both metrics are reliable for evaluating the prestige of articles such as Nobel Prize winning articles, ASP tends to provide more persuasive rankings than #Cit when the articles are not highly cited. The journal grade, that is eventually determined by a few highly cited articles, is unable to properly reflect the scientific impact of individual articles. The number of references and coauthors are less relevant to scientific impact, but subjects do make a difference.
Distance learning as innovation technology of school geographical education
Venue: arXiv cs.CY 2022
Year: 2022

The article substantiates the necessity of using innovative technologies in the process of studying and teaching geographical disciplines at secondary schools. Particular attention is paid to distance learning as a pedagogical innovation, its theoretical aspects and the ways of its introduction into the educational process. The relevance of using distance learning at the New Ukrainian School is proved. Its advantages and disadvantages are revealed. The examples of some forms of distance learning that will contribute to geographical competence development according to European requirements are provided. The article particularly focuses on the Massive Open Online Courses, modern websites, virtual portals of individual teachers, LearningApps.org portal, and Moodle.