nils-herrmann/clean_scirepeval huggingface dataset:
Data-Efficient Instance Generation from Instance Discrimination
Authors: Ceyuan Yang, Yujun Shen, Yinghao Xu, Bolei Zhou

Generative Adversarial Networks (GANs) have significantly advanced image synthesis, however, the synthesis quality drops significantly given a limited amount of training data. To improve the data efficiency of GAN training, prior work typically employs data augmentation to mitigate the overfitting of the discriminator yet still learn the discriminator with a bi-classification ($\textit{i.e.}$, real $\textit{vs.}$ fake) task. In this work, we propose a data-efficient Instance Generation ($\textit{InsGen}$) method based on instance discrimination. Concretely, besides differentiating the real domain from the fake domain, the discriminator is required to distinguish every individual image, no matter it comes from the training set or from the generator. In this way, the discriminator can benefit from the infinite synthesized samples for training, alleviating the overfitting problem caused by insufficient training data. A noise perturbation strategy is further introduced to improve its discriminative power. Meanwhile, the learned instance discrimination capability from the discriminator is in turn exploited to encourage the generator for diverse generation. Extensive experiments demonstrate the effectiveness of our method on a variety of datasets and training settings. Noticeably, on the setting of $2K$ training images from the FFHQ dataset, we outperform the state-of-the-art approach with 23.5\% FID improvement.
Co-evolution Transformer for Protein Contact Prediction
Authors: He Zhang, Fusong Ju, Jianwei Zhu, Liang He, Bin Shao, Nanning Zheng, Tie-Yan Liu

Proteins are the main machinery of life and protein functions are largely determined by their 3D structures. The measurement of the pairwise proximity between amino acids of a protein, known as inter-residue contact map, well characterizes the structural information of a protein. Protein contact prediction (PCP) is an essential building block of many protein structure related applications.  The prevalent approach to contact prediction is based on estimating the inter-residue contacts using hand-crafted coevolutionary features derived from multiple sequence alignments (MSAs). To mitigate the information loss caused by hand-crafted features, some recently proposed methods try to learn residue co-evolutions directly from MSAs. These methods generally derive coevolutionary features by aggregating the learned residue representations from individual sequences with equal weights, which is inconsistent with the premise that residue co-evolutions are a reflection of collective covariation patterns of numerous homologous proteins.  Moreover, non-homologous residues and gaps commonly exist in MSAs. By aggregating features from all homologs equally, the non-homologous information may cause misestimation of the residue co-evolutions.  To overcome these issues, we propose an attention-based architecture, Co-evolution Transformer (CoT), for PCP. CoT jointly considers the information from all homologous sequences in the MSA to better capture global coevolutionary patterns. To mitigate the influence of the non-homologous information, CoT selectively aggregates the features from different homologs by assigning smaller weights to non-homologous sequences or residue pairs.  Extensive experiments on two rigorous benchmark datasets demonstrate the effectiveness of CoT. In particular, CoT achieves a $51.6\%$ top-L long-range precision score for the Free Modeling (FM) domains on the CASP14 benchmark, which outperforms the winner group of CASP14 contact prediction challenge by $
Tracking Without Re-recognition in Humans and Machines
Authors: Drew Linsley, Girik Malik, Junkyung Kim, Lakshmi Narasimhan Govindarajan, Ennio Mingolla, Thomas Serre

Imagine trying to track one particular fruitfly in a swarm of hundreds. Higher biological visual systems have evolved to track moving objects by relying on both their appearance and their motion trajectories. We investigate if state-of-the-art spatiotemporal deep neural networks are capable of the same. For this, we introduce PathTracker, a synthetic visual challenge that asks human observers and machines to track a target object in the midst of identical-looking "distractor" objects. While humans effortlessly learn PathTracker and generalize to systematic variations in task design, deep networks struggle. To address this limitation, we identify and model circuit mechanisms in biological brains that are implicated in tracking objects based on motion cues. When instantiated as a recurrent network, our circuit model learns to solve PathTracker with a robust visual strategy that rivals human performance and explains a significant proportion of their decision-making on the challenge. We also show that the success of this circuit model extends to object tracking in natural videos. Adding it to a transformer-based architecture for object tracking builds tolerance to visual nuisances that affect object appearance, establishing the new state of the art on the large-scale TrackingNet challenge. Our work highlights the importance of understanding human vision to improve computer vision.
Shift-Robust GNNs: Overcoming the Limitations of Localized Graph Training data
Authors: Qi Zhu, Natalia Ponomareva, Jiawei Han, Bryan Perozzi

There has been a recent surge of interest in designing Graph Neural Networks (GNNs) for semi-supervised learning tasks. Unfortunately this work has assumed that the nodes labeled for use in training were selected uniformly at random (i.e. are an IID sample). However in many real world scenarios gathering labels for graph nodes is both expensive and inherently biased -- so this assumption can not be met. GNNs can suffer poor generalization when this occurs, by overfitting to superfluous regularities present in the training data. In this work we present a method, Shift-Robust GNN (SR-GNN), designed to account for distributional differences between biased training data and the graph's true inference distribution. SR-GNN adapts GNN models for the presence of distributional shifts between the nodes which have had labels provided for training and the rest of the dataset. We illustrate the effectiveness of SR-GNN in a variety of experiments with biased training datasets on common GNN benchmark datasets for semi-supervised learning, where we see that SR-GNN outperforms other GNN baselines by accuracy, eliminating at least (~40%) of the negative effects introduced by biased training data. On the largest dataset we consider, ogb-arxiv, we observe an 2% absolute improvement over the baseline and reduce 30% of the negative effects.
Towards mental time travel: a hierarchical memory for reinforcement learning agents
Authors: Andrew Kyle Lampinen, Stephanie C.Y. Chan, Andrea Banino, Felix Hill

Reinforcement learning agents often forget details of the past, especially after delays or distractor tasks. Agents with common memory architectures struggle to recall and integrate across multiple timesteps of a past event, or even to recall the details of a single timestep that is followed by distractor tasks. To address these limitations, we propose a Hierarchical Chunk Attention Memory (HCAM), that helps agents to remember the past in detail. HCAM stores memories by dividing the past into chunks, and recalls by first performing high-level attention over coarse summaries of the chunks, and then performing detailed attention within only the most relevant chunks. An agent with HCAM can therefore "mentally time-travel"--remember past events in detail without attending to all intervening events. We show that agents with HCAM substantially outperform agents with other memory architectures at tasks requiring long-term recall, retention, or reasoning over memory. These include recalling where an object is hidden in a 3D environment, rapidly learning to navigate efficiently in a new neighborhood, and rapidly learning and retaining new words. Agents with HCAM can extrapolate to task sequences much longer than they were trained on, and can even generalize zero-shot from a meta-learning setting to maintaining knowledge across episodes. HCAM improve agent sample efficiency, generalization, and generality (by solving tasks that previously required specialized architectures). Our work is a step towards agents that can learn, interact, and adapt in complex and temporally-extended environments.
On Joint Learning for Solving Placement and Routing in Chip Design
Authors: Ruoyu Cheng, Junchi Yan

For its advantage in GPU acceleration and less dependency on human experts, machine learning has been an emerging tool for solving the placement and routing problems, as two critical steps in modern chip design flow. Being still in its early stage, there are several fundamental issues unresolved: scalability, reward design, and end-to-end learning paradigm etc. To achieve end-to-end placement learning, we first propose a joint learning method for the placement of macros and standard cells, by the integration of reinforcement learning with a gradient based optimization scheme. To further bridge the placement with the subsequent routing task, we also develop a joint learning approach via reinforcement learning. One key design in our (reinforcement) learning paradigm involves a multi-view embedding model to encode both global graph level and local node level information of the input macros. Moreover, the random network distillation is devised to encourage exploration. Experiments on public chip design benchmarks show that our method can effectively learn from experience and also provide high-quality intermediate placement for the post standard cell placement, within few hours for training.
ChebLieNet: Invariant spectral graph NNs turned equivariant by Riemannian geometry on Lie groups
Authors: Hugo Aguettaz, Erik J Bekkers, Michaël Defferrard

We introduce ChebLieNet, a group-equivariant method on (anisotropic) manifolds. Surfing on the success of graph- and group-based neural networks, we take advantage of the recent developments in the geometric deep learning field to derive a new approach to exploit any anisotropies in data. Via discrete approximations of Lie groups, we develop a graph neural network made of anisotropic convolutional layers (Chebyshev convolutions), spatial pooling and unpooling layers, and global pooling layers. Group equivariance is achieved via equivariant and invariant operators on graphs with anisotropic left-invariant Riemannian distance-based affinities encoded on the edges. Thanks to its simple form, the Riemannian metric can model any anisotropies, both in the spatial and orientation domains. This control on anisotropies of the Riemannian metrics allows to balance equivariance (anisotropic metric) against invariance (isotropic metric) of the graph convolution layers. Hence we open the doors to a better understanding of anisotropic properties. We empirically prove the existence of (data-dependent) sweet spots for anisotropic parameters on CIFAR10. This crucial result is evidence of the necessity of using tunable anisotropic kernels. We also evaluate the scalability of this approach on STL10 (image data) and ClimateNet (spherical data), showing its remarkable adaptability to diverse tasks and the benefit of defining anisotropic space.
SQALER: Scaling Question Answering by Decoupling Multi-Hop and Logical Reasoning
Authors: Mattia Atzeni, Jasmina Bogojeska, Andreas Loukas

State-of-the-art approaches to reasoning and question answering over knowledge graphs (KGs) usually scale with the number of edges and can only be applied effectively on small instance-dependent subgraphs. In this paper, we address this issue by showing that multi-hop and more complex logical reasoning can be accomplished separately without losing expressive power. Motivated by this insight, we propose an approach to multi-hop reasoning that scales linearly with the number of relation types in the graph, which is usually significantly smaller than the number of edges or nodes. This produces a set of candidate solutions that can be provably refined to recover the solution to the original problem. Our experiments on knowledge-based question answering show that our approach solves the multi-hop MetaQA dataset, achieves a new state-of-the-art on the more challenging WebQuestionsSP, is orders of magnitude more scalable than competitive approaches, and can achieve compositional generalization out of the training distribution.
Sanity Checks for Lottery Tickets: Does Your Winning Ticket Really Win the Jackpot?
Authors: Xiaolong Ma, Geng Yuan, Xuan Shen, Tianlong Chen, Xuxi Chen, Xiaohan Chen, Ning Liu, Minghai Qin, Sijia Liu, Zhangyang Wang, Yanzhi Wang

There have been long-standing controversies and inconsistencies over the experiment setup and criteria for identifying the "winning ticket" in literature. To reconcile such, we revisit the definition of lottery ticket hypothesis, with comprehensive and more rigorous conditions. Under our new definition, we show concrete evidence to clarify whether the winning ticket exists across the major DNN architectures and/or applications. Through extensive experiments, we perform quantitative analysis on the correlations between winning tickets and various experimental factors, and empirically study the patterns of our observations. We find that the key training hyperparameters, such as learning rate and training epochs, as well as the architecture characteristics such as capacities and residual connections, are all highly correlated with whether and when the winning tickets can be identified. Based on our analysis, we summarize a guideline for parameter settings in regards of specific architecture characteristics, which we hope to catalyze the research progress on the topic of lottery ticket hypothesis. Our codes are publicly available at: https://github.com/boone891214/sanity-check-LTH.
Cooperative Stochastic Bandits with Asynchronous Agents and Constrained Feedback
Authors: Lin Yang, Yu-Zhen Janice Chen, Stephen Pasteris, Mohammad Hajiesmaili, John Lui, Don Towsley

This paper studies a cooperative multi-armed bandit problem with $M$ agents cooperating together to solve the same instance of a $K$-armed stochastic bandit problem with the goal of maximizing the cumulative reward of agents. The agents are heterogeneous in (i) their limited access to a local subset of arms; and (ii) their decision-making rounds, i.e., agents are asynchronous with different decision-making gaps. 
The goal is to find the global optimal arm and agents are able to pull any arm, however, they observe the reward only when the selected arm is local.
The challenge is a tradeoff for agents between pulling a local arm with the possibility of observing the feedback, or relying on the observations of other agents that might occur at different rates. Naive extensions of traditional algorithms lead to an arbitrarily poor regret as a function of aggregate action frequency of any $\textit{suboptimal}$ arm located in slow agents. We resolve this issue by proposing a novel two-stage learning algorithm, called $\texttt{CO-LCB}$ algorithm, whose regret is a function of aggregate action frequency of agents containing the $\textit{optimal}$ arm. We also show that the regret of $\texttt{CO-LCB}$ matches the regret lower bound up to a small factor.
Emergent Communication of Generalizations
Authors: Jesse Mu, Noah Goodman

To build agents that can collaborate effectively with others, recent research has trained artificial agents to communicate with each other in Lewis-style referential games. However, this often leads to successful but uninterpretable communication. We argue that this is due to the game objective: communicating about a single object in a shared visual context is prone to overfitting and does not encourage language useful beyond concrete reference. In contrast, human language conveys a rich variety of abstract ideas. To promote such skills, we propose games that require communicating generalizations over sets of objects representing abstract visual concepts, optionally with separate contexts for each agent. We find that these games greatly improve systematicity and interpretability of the learned languages, according to several metrics in the literature. Finally, we propose a method for identifying logical operations embedded in the emergent languages by learning an approximate compositional reconstruction of the language.
Evidential Softmax for Sparse Multimodal Distributions in Deep Generative Models
Authors: Phil Chen, Masha Itkina, Ransalu Senanayake, Mykel Kochenderfer

Many applications of generative models rely on the marginalization of their high-dimensional output probability distributions. Normalization functions that yield sparse probability distributions can make exact marginalization more computationally tractable. However, sparse normalization functions usually require alternative loss functions for training since the log-likelihood is undefined for sparse probability distributions. Furthermore, many sparse normalization functions often collapse the multimodality of distributions. In this work, we present ev-softmax, a sparse normalization function that preserves the multimodality of probability distributions. We derive its properties, including its gradient in closed-form, and introduce a continuous family of approximations to ev-softmax that have full support and can be trained with probabilistic loss functions such as negative log-likelihood and Kullback-Leibler divergence. We evaluate our method on a variety of generative models, including variational autoencoders and auto-regressive architectures. Our method outperforms existing dense and sparse normalization techniques in distributional accuracy. We demonstrate that ev-softmax successfully reduces the dimensionality of probability distributions while maintaining multimodality.
Exponential Graph is Provably Efficient for Decentralized Deep Training
Authors: Bicheng Ying, Kun Yuan, Yiming Chen, Hanbin Hu, Pan Pan, Wotao Yin

Decentralized SGD is an emerging training method for deep learning known for its much less (thus faster) communication per iteration, which relaxes the averaging step in parallel SGD to inexact averaging. The less exact the averaging is, however, the more the total iterations the training needs to take. Therefore, the key to making decentralized SGD efficient is to realize nearly-exact averaging using little communication. This requires a skillful choice of communication topology, which is an under-studied topic in decentralized optimization.

In this paper, we study so-called exponential graphs where every node is connected to $O(\log(n))$ neighbors and $n$ is the total number of nodes. This work proves such graphs can lead to both fast communication and effective averaging simultaneously. We also discover that a sequence of $\log(n)$ one-peer exponential graphs, in which each node communicates to one single neighbor per iteration, can together achieve exact averaging. This favorable property enables one-peer exponential graph to average as effective as its static counterpart but communicates more efficiently. We apply these exponential graphs in decentralized (momentum) SGD to obtain the state-of-the-art balance between per-iteration communication and iteration complexity among all commonly-used topologies. Experimental results on a variety of tasks and models demonstrate that decentralized (momentum) SGD over exponential graphs promises both fast and high-quality training. Our code is implemented through BlueFog and available at https://github.com/Bluefog-Lib/NeurIPS2021-Exponential-Graph.
One Loss for All: Deep Hashing with a Single Cosine Similarity based Learning Objective
Authors: Jiun Tian Hoe, Kam Woh Ng, Tianyu Zhang, Chee Seng Chan, Yi-Zhe Song, Tao Xiang

A deep hashing model typically has two main learning objectives: to make the learned binary hash codes discriminative and to minimize a quantization error. With further constraints such as bit balance and code orthogonality, it is not uncommon for existing models to employ a large number (>4) of losses. This leads to difficulties in model training and subsequently impedes their effectiveness. In this work, we propose a novel deep hashing model with only $\textit{a single learning objective}$. Specifically,  we show that maximizing the cosine similarity between the continuous codes and their corresponding $\textit{binary orthogonal codes}$ can ensure both hash code discriminativeness and quantization error minimization. Further, with this learning objective, code balancing can be achieved by simply using a  Batch Normalization (BN) layer and multi-label classification is also straightforward with label smoothing. The result is a one-loss deep hashing model that removes all the hassles of tuning the weights of various losses. Importantly,  extensive experiments show that our model is highly effective, outperforming the state-of-the-art multi-loss hashing models on three large-scale instance retrieval benchmarks, often by significant margins.
NeRS: Neural Reflectance Surfaces for Sparse-view 3D Reconstruction in the Wild
Authors: Jason Y. Zhang, Gengshan Yang, Shubham Tulsiani, Deva Ramanan

Recent history has seen a tremendous growth of work exploring implicit representations of geometry and radiance, popularized through Neural Radiance Fields (NeRF).  Such works are fundamentally based on a (implicit) {\em volumetric} representation of occupancy, allowing them to model diverse scene structure including translucent objects and atmospheric obscurants. But because the vast majority of real-world scenes are composed of well-defined surfaces, we introduce a {\em surface} analog of such implicit models called Neural Reflectance Surfaces (NeRS). NeRS learns a neural shape representation of a closed surface that is diffeomorphic to a sphere, guaranteeing water-tight reconstructions. Even more importantly, surface parameterizations allow NeRS to learn (neural) bidirectional surface reflectance functions (BRDFs) that factorize view-dependent appearance into environmental illumination, diffuse color (albedo), and specular “shininess.” Finally, rather than illustrating our results on synthetic scenes or controlled in-the-lab capture, we assemble a novel dataset of multi-view images from online marketplaces for selling goods. Such “in-the-wild” multi-view image sets pose a number of challenges, including a small number of views with unknown/rough camera estimates. We demonstrate that surface-based neural reconstructions enable learning from such data, outperforming volumetric neural rendering-based reconstructions. We hope that NeRS serves as a first step toward building scalable, high-quality libraries of real-world shape, materials, and illumination.
Efficient constrained sampling via the mirror-Langevin algorithm
Authors: Kwangjun Ahn, Sinho Chewi

We propose a new discretization of the mirror-Langevin diffusion and give a crisp proof of its convergence. Our analysis uses relative convexity/smoothness and self-concordance, ideas which originated in convex optimization, together with a new result in optimal transport that generalizes the displacement convexity of the entropy. Unlike prior works, our result both (1) requires much weaker assumptions on the mirror map and the target distribution, and (2) has vanishing bias as the step size tends to zero. In particular, for the task of sampling from a log-concave distribution supported on a compact set, our theoretical results are significantly better than the existing guarantees.