mtybilly/Instruct2DS huggingface dataset:
LIFT: Language-Interfaced Fine-Tuning for Non-language Machine Learning Tasks
Authors: Yuchen Zeng, Ruisu Zhang, Ziqian Lin, Michael Gira, Shashank Rajput, Jy-yong Sohn, Dimitris Papailiopoulos, Kangwook Lee Tuan Dinh
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Fine-tuning pretrained language models (LMs) without making any architectural changes has become a norm for learning various language downstream tasks. However, for non-language downstream tasks, a common practice is to employ task-specific designs for input, output layers, and loss functions. For instance, it is possible to fine-tune an LM into an MNIST classifier by replacing the word embedding layer with an image patch embedding layer, the word token output layer with a 10-way output layer, and the word prediction loss with a 10-way classification loss, respectively. A natural question arises: Can LM fine-tuning solve non-language downstream tasks without changing the model architecture or loss function? To answer this, we propose Language-Interfaced Fine-Tuning (LIFT) and study its efficacy and limitations by conducting an extensive empirical study on a suite of non-language classification and regression tasks. LIFT does not make any changes to the model architecture or loss function, and it solely relies on the natural language interface, enabling "no-code machine learning with LMs."  We find that LIFT performs comparably well across a wide range of low-dimensional classification and regression tasks, matching the performances of the best baselines in many cases, especially for the classification tasks. We also report experimental results on the fundamental properties of LIFT, including inductive bias, robustness, and sample complexity. We also analyze the effect of pretraining on LIFT and a few properties/techniques specific to LIFT, e.g., context-aware learning via appropriate prompting, calibrated predictions, data generation, and two-stage fine-tuning. Our code is available at https://github.com/UW-Madison-Lee-Lab/LanguageInterfacedFineTuning.
Capturing Failures of Large Language Models via Human Cognitive Biases
Authors: Jacob Steinhardt Erik Jones
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Large language models generate complex, open-ended outputs: instead of outputting a class label they write summaries, generate dialogue, or produce working code. In order to asses the reliability of these open-ended generation systems, we aim to identify qualitative categories of erroneous behavior, beyond identifying individual errors. To hypothesize and test for such qualitative errors, we draw inspiration from human cognitive biases---systematic patterns of deviation from rational judgement. Specifically, we use cognitive biases as motivation to (i) generate hypotheses for problems that models may have, and (ii) develop experiments that elicit these problems. Using code generation as a case study, we find that OpenAI’s Codex errs predictably based on how the input prompt is framed, adjusts outputs towards anchors, and is biased towards outputs that mimic frequent training examples. We then use our framework to elicit high-impact errors such as incorrectly deleting files. Our results indicate that experimental methodology from cognitive science can help characterize how machine learning systems behave.
Template based Graph Neural Network with Optimal Transport Distances
Authors: Rémi Flamary, Marco Corneli, Titouan Vayer, Nicolas Courty Cédric Vincent-Cuaz
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Current Graph Neural Networks (GNN) architectures generally rely on two important components: node features embedding through message passing, and aggregation with a specialized form of pooling. The structural (or topological) information is implicitly taken into account in these two steps. We propose in this work a novel point of view, which places distances to some learnable graph templates at the core of the graph representation. This distance embedding is constructed thanks to an optimal transport distance: the Fused Gromov-Wasserstein (FGW) distance, which encodes simultaneously feature and structure dissimilarities by solving a soft graph-matching problem. We postulate that the vector of FGW distances to a set of template graphs has a strong discriminative power, which is then fed to a non-linear classifier for final predictions. Distance embedding can be seen as a new layer, and can leverage on existing message passing techniques to promote sensible feature representations. Interestingly enough, in our work the optimal set of template graphs is also learnt in  an end-to-end fashion by differentiating through this layer. After describing the corresponding learning procedure, we empirically validate our claim on several synthetic and real life graph classification datasets, where our method is competitive or surpasses kernel and GNN state-of-the-art approaches. We complete our experiments by an ablation study and a sensitivity analysis to parameters.
Knowledge Distillation Improves Graph Structure Augmentation for Graph Neural Networks
Authors: Haitao Lin, Yufei Huang, Stan Z. Li Lirong Wu
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Graph (structure) augmentation aims to perturb the graph structure through heuristic or probabilistic rules, enabling the nodes to capture richer contextual information and thus improving generalization performance. While there have been a few graph structure augmentation methods proposed recently, none of them are aware of a potential negative augmentation problem, which may be caused by overly severe distribution shifts between the original and augmented graphs. In this paper, we take an important graph property, namely graph homophily, to analyze the distribution shifts between the two graphs and thus measure the severity of an augmentation algorithm suffering from negative augmentation. To tackle this problem, we propose a novel Knowledge Distillation for Graph Augmentation (KDGA) framework, which helps to reduce the potential negative effects of distribution shifts, i.e., negative augmentation problem. Specifically, KDGA extracts the knowledge of any GNN teacher model trained on the augmented graphs and injects it into a partially parameter-shared student model that is tested on the original graph. As a simple but efficient framework, KDGA is applicable to a variety of existing graph augmentation methods and can significantly improve the performance of various GNN architectures. For three popular graph augmentation methods, namely GAUG, MH-Aug, and GraphAug, the experimental results show that the learned student models outperform their vanilla implementations by an average accuracy of 4.6% (GAUG), 4.2% (MH-Aug), and 4.6% (GraphAug) on eight graph datasets.
Learning Invariant Graph Representations for Out-of-Distribution Generalization
Authors: Ziwei Zhang, Xin Wang, Wenwu Zhu Haoyang Li
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Graph representation learning has shown effectiveness when testing and training graph data come from the same distribution, but most existing approaches fail to generalize under distribution shifts. Invariant learning, backed by the invariance principle from causality, can achieve guaranteed generalization under distribution shifts in theory and has shown great successes in practice. However, invariant learning for graphs under distribution shifts remains unexplored and challenging. To solve this problem, we propose Graph Invariant Learning (GIL) model capable of learning generalized graph representations under distribution shifts. Our proposed method can capture the invariant relationships between predictive graph structural information and labels in a mixture of latent environments through jointly optimizing three tailored modules. Specifically, we first design a GNN-based subgraph generator to identify invariant subgraphs. Then we use the variant subgraphs, i.e., complements of invariant subgraphs, to infer the latent environment labels. We further propose an invariant learning module to learn graph representations that can generalize to unknown test graphs. Theoretical justifications for our proposed method are also provided. Extensive experiments on both synthetic and real-world datasets demonstrate the superiority of our method against state-of-the-art baselines under distribution shifts for the graph classification task.
A Quadrature Rule combining Control Variates and Adaptive Importance Sampling
Authors: François Portier, Johan Segers, Aigerim Zhuman Rémi Leluc
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Driven by several successful applications such as in stochastic gradient descent or in Bayesian computation, control variates have become a major tool for Monte Carlo integration. However, standard methods do not allow the distribution of the particles to evolve during the algorithm, as is the case in  sequential simulation methods. Within the standard adaptive importance sampling framework, a simple weighted least squares approach is proposed to improve the procedure with control variates. The procedure takes the form of a quadrature rule with adapted quadrature weights to reflect the information brought in by the control variates. The quadrature points and weights do not depend on the integrand, a computational advantage in case of multiple integrands. Moreover, the target density needs to be known only up to a multiplicative constant. Our main result is a non-asymptotic bound on the probabilistic error of the procedure. The bound proves that for improving the estimate's accuracy, the benefits from adaptive importance sampling and control variates can be combined. The good behavior of the method is illustrated empirically on synthetic examples and real-world data for Bayesian linear regression.
GAL: Gradient Assisted Learning for Decentralized Multi-Organization Collaborations
Authors: Jie Ding, Vahid Tarokh Enmao Diao
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Collaborations among multiple organizations, such as financial institutions, medical centers, and retail markets in decentralized settings are crucial to providing improved service and performance. However, the underlying organizations may have little interest in sharing their local data, models, and objective functions. These requirements have created new challenges for multi-organization collaboration. In this work, we propose Gradient Assisted Learning (GAL), a new method for multiple organizations to assist each other in supervised learning tasks without sharing local data, models, and objective functions. In this framework, all participants collaboratively optimize the aggregate of local loss functions, and each participant autonomously builds its own model by iteratively fitting the gradients of the overarching objective function. We also provide asymptotic convergence analysis and practical case studies of GAL. Experimental studies demonstrate that GAL can achieve performance close to centralized learning when all data, models, and objective functions are fully disclosed.
Direct Advantage Estimation
Authors: Nico Gürtler, Alexander Neitz, Bernhard Schölkopf Hsiao-Ru Pan
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: The predominant approach in reinforcement learning is to assign credit to actions based on the expected return. However, we show that the return may depend on the policy in a way which could lead to excessive variance in value estimation and slow down learning. Instead, we show that the advantage function can be interpreted as causal effects and shares similar properties with causal representations. Based on this insight, we propose Direct Advantage Estimation (DAE), a novel method that can model the advantage function and estimate it directly from on-policy data while simultaneously minimizing the variance of the return without requiring the (action-)value function. We also relate our method to Temporal Difference methods by showing how value functions can be seamlessly integrated into DAE. The proposed method is easy to implement and can be readily adapted by modern actor-critic methods. We evaluate DAE empirically on three discrete control domains and show that it can outperform generalized advantage estimation (GAE), a strong baseline for advantage estimation, on a majority of the environments when applied to policy optimization.
Honor of Kings Arena: an Environment for Generalization in Competitive Reinforcement Learning
Authors: Jingxiao Chen, Xiyang Ji, Hongyang Qin, Minwen Deng, Siqin Li, Liang Wang, Weinan Zhang, Yong Yu, Liu Linc, Lanxiao Huang, Deheng Ye, Qiang Fu, Wei Yang Hua Wei
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Datasets and Benchmarks Track), 2022

Abstract: This paper introduces Honor of Kings Arena, a reinforcement learning (RL) environment based on the Honor of Kings, one of the world’s most popular games at present. Compared to other environments studied in most previous work, ours presents new generalization challenges for competitive reinforcement learning. It is a multi-agent problem with one agent competing against its opponent; and it requires the generalization ability as it has diverse targets to control and diverse opponents to compete with. We describe the observation, action, and reward specifications for the Honor of Kings domain and provide an open-source Python-based interface for communicating with the game engine. We provide twenty target heroes with a variety of tasks in Honor of Kings Arena and present initial baseline results for RL-based methods with feasible computing resources.  Finally, we showcase the generalization challenges imposed by Honor of Kings Arena and possible remedies to the challenges. All of the software, including the environment-class, are publicly available.
On the Symmetries of Deep Learning Models and their Internal Representations
Authors: Davis Brown, Tegan Emerson, Henry Kvinge Charles Godfrey
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Symmetry has been a fundamental tool in the exploration of a broad range of complex systems. In machine learning, symmetry has been explored in both models and data. In this paper we seek to connect the symmetries arising from the architecture of a family of models with the symmetries of that family’s internal representation of data. We do this by calculating a set of fundamental symmetry groups, which we call the intertwiner groups of the model. Each of these arises from a particular nonlinear layer of the model and different nonlinearities result in different symmetry groups. These groups change the weights of a model in such a way that the underlying function that the model represents remains constant but the internal representations of data inside the model may change. We connect intertwiner groups to a model’s internal representations of data through a range of experiments that probe similarities between hidden states across models with the same architecture. Our work suggests that the symmetries of a network are propagated into the symmetries in that network’s representation of data, providing us with a better understanding of how architecture affects the learning and prediction process. Finally, we speculate that for ReLU networks, the intertwiner groups may provide a justification for the common practice of concentrating model interpretability exploration on the activation basis in hidden layers rather than arbitrary linear combinations thereof.
TabNAS: Rejection Sampling for Neural Architecture Search on Tabular Datasets
Authors: Gabriel Bender, Hanxiao Liu, Pieter-Jan Kindermans, Madeleine Udell, Yifeng Lu, Quoc V Le, Da Huang Chengrun Yang
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: The best neural architecture for a given machine learning problem depends on many factors: not only the complexity and structure of the dataset, but also on resource constraints including latency, compute, energy consumption, etc. Neural architecture search (NAS) for tabular datasets is an important but under-explored problem. Previous NAS algorithms designed for image search spaces incorporate resource constraints directly into the reinforcement learning (RL) rewards. However, for NAS on tabular datasets, this protocol often discovers suboptimal architectures. This paper develops TabNAS, a new and more effective approach to handle resource constraints in tabular NAS using an RL controller motivated by the idea of rejection sampling. TabNAS immediately discards any architecture that violates the resource constraints without training or learning from that architecture. TabNAS uses a Monte-Carlo-based correction to the RL policy gradient update to account for this extra filtering step. Results on several tabular datasets demonstrate the superiority of TabNAS over previous reward-shaping methods: it finds better models that obey the constraints.
Embed and Emulate: Learning to estimate parameters of dynamical systems with uncertainty quantification
Authors: Rebecca Willett Ruoxi Jiang
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: This paper explores learning emulators for parameter estimation with uncertainty estimation of high-dimensional dynamical systems. We assume access to a computationally complex simulator that inputs a candidate parameter and outputs a corresponding multi-channel time series. Our task is to accurately estimate a range of likely values of the underlying parameters. Standard iterative approaches necessitate running the simulator many times, which is computationally prohibitive. This paper describes a novel framework for learning feature embeddings of observed dynamics jointly with an emulator that can replace high-cost simulators. Leveraging a contrastive learning approach, our method exploits intrinsic data properties within and across parameter and trajectory domains. On a coupled 396-dimensional multiscale Lorenz 96 system, our method significantly outperforms a typical parameter estimation method based on predefined metrics and a classical numerical simulator, and with only 1.19% of the baseline's computation time. Ablation studies highlight the potential of explicitly designing learned emulators for parameter estimation by leveraging contrastive learning.
A Differentiable Semantic Metric Approximation in Probabilistic Embedding for Cross-Modal Retrieval
Authors: Jingkuan Song, Lianli Gao, Pengpeng Zeng, Haonan Zhang, Gongfu Li Hao Li
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Cross-modal retrieval aims to build correspondence between multiple modalities by learning a common representation space. Typically, an image can match multiple texts semantically and vice versa, which significantly increases the difficulty of this task. To address this problem, probabilistic embedding is proposed to quantify these many-to-many relationships. However, existing datasets (e.g., MS-COCO) and metrics (e.g., Recall@K) cannot fully represent these diversity correspondences due to non-exhaustive annotations. Based on this observation, we utilize semantic correlation computed by CIDEr to find the potential correspondences. Then we present an effective metric, named Average Semantic Precision (ASP), which can measure the ranking precision of semantic correlation for retrieval sets. Additionally, we introduce a novel and concise objective, coined Differentiable ASP Approximation (DAA). Concretely, DAA can optimize ASP directly by making the ranking function of ASP differentiable through a sigmoid function. To verify the effectiveness of our approach, extensive experiments are conducted on MS-COCO, CUB Captions, and Flickr30K, which are commonly used in cross-modal retrieval. The results show that our approach obtains superior performance over the state-of-the-art approaches on all metrics. The code and trained models are released at https://github.com/leolee99/2022-NeurIPS-DAA.
Friendly Noise against Adversarial Noise: A Powerful Defense against Data Poisoning Attack
Authors: Yu Yang, Baharan Mirzasoleiman Tian Yu Liu
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: A powerful category of (invisible) data poisoning attacks modify a subset of training examples by small adversarial perturbations to change the prediction of certain test-time data. Existing defense mechanisms are not desirable to deploy in practice, as they ofteneither drastically harm the generalization performance, or are attack-specific, and prohibitively slow to apply. Here, we propose a simple but highly effective approach that unlike existing methods breaks various types of invisible poisoning attacks with the slightest drop in the generalization performance. We make the key observation that attacks introduce local sharp regions of high training loss, which when minimized, results in learning the adversarial perturbations and makes the attack successful. To break poisoning attacks, our key idea is to alleviate the sharp loss regions introduced by poisons. To do so, our approach comprises two components: an optimized friendly noise that is generated to maximally perturb examples without degrading the performance, and a randomly varying noise component. The combination of both components builds a very light-weight but extremely effective defense against the most powerful triggerless targeted and hidden-trigger backdoor poisoning attacks, including Gradient Matching, Bulls-eye Polytope, and Sleeper Agent. We show that our friendly noise is transferable to other architectures, and adaptive attacks cannot break our defense due to its random noise component.
Dict-TTS: Learning to Pronounce with Prior Dictionary Knowledge for Text-to-Speech
Authors: Zhe Su, Zhou Zhao, Qian Yang, Yi Ren, Jinglin Liu, 振辉 叶 Ziyue Jiang
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Polyphone disambiguation aims to capture accurate pronunciation knowledge from natural text sequences for reliable Text-to-speech (TTS) systems. However, previous approaches require substantial annotated training data and additional efforts from language experts, making it difficult to extend high-quality neural TTS systems to out-of-domain daily conversations and countless languages worldwide. This paper tackles the polyphone disambiguation problem from a concise and novel perspective: we propose Dict-TTS, a semantic-aware generative text-to-speech model with an online website dictionary (the existing prior information in the natural language). Specifically, we design a semantics-to-pronunciation attention (S2PA) module to match the semantic patterns between the input text sequence and the prior semantics in the dictionary and obtain the corresponding pronunciations; The S2PA module can be easily trained with the end-to-end TTS model without any annotated phoneme labels. Experimental results in three languages show that our model outperforms several strong baseline models in terms of pronunciation accuracy and improves the prosody modeling of TTS systems. Further extensive analyses demonstrate that each design in Dict-TTS is effective. The code is available at https://github.com/Zain-Jiang/Dict-TTS.
AZ-whiteness test: a test for signal uncorrelation on spatio-temporal graphs
Authors: Cesare Alippi Daniele Zambon
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: We present the first whiteness hypothesis test for graphs, i.e., a whiteness test for multivariate time series associated with the nodes of a dynamic graph; as such, the test represents an important model assessment tool for graph deep learning, e.g., in forecasting setups. The statistical test aims at detecting existing serial dependencies among close-in-time observations, as well as spatial dependencies among neighboring observations given the underlying graph. The proposed AZ-test can be intended as a spatio-temporal extension of traditional tests designed for system identification to graph signals. The AZ-test is versatile, allowing the underlying graph to be dynamic, changing in topology and set of nodes over time, and weighted, thus accounting for connections of different strength, as it is the case in many application scenarios like sensor and transportation networks. The asymptotic distribution of the designed test can be derived under the null hypothesis without assuming identically distributed data. We show the effectiveness of the test on both synthetic and real-world problems, and illustrate how it can be employed to assess the quality of spatio-temporal forecasting models by analyzing the prediction residuals appended to the graph stream.
ViSioNS: Visual Search in Natural Scenes Benchmark
Authors: Gonzalo Ruarte, Gaston Bujia, Juan Esteban Kamienkowski Fermín Travi
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Datasets and Benchmarks Track), 2022

Abstract: Visual search is an essential part of almost any everyday human interaction with the visual environment. Nowadays, several algorithms are able to predict gaze positions during simple observation, but few models attempt to simulate human behavior during visual search in natural scenes. Furthermore, these models vary widely in their design and exhibit differences in the datasets and metrics with which they were evaluated. Thus, there is a need for a reference point, on which each model can be tested and from where potential improvements can be derived. In this study, we select publicly available state-of-the-art visual search models and datasets in natural scenes, and provide a common framework for their evaluation. To this end, we apply a unified format and criteria, bridging the gaps between them, and we estimate the models’ efficiency and similarity with humans using a specific set of metrics. This integration has allowed us to enhance the Ideal Bayesian Searcher by combining it with a neural network-based visual search model, which enables it to generalize to other datasets. The present work sheds light on the limitations of current models and how integrating different approaches with a unified criteria can lead to better algorithms. Moreover, it moves forward on bringing forth a solution for the urgent need for benchmarking data and metrics to support the development of more general human visual search computational models. All of the code used here, including metrics, plots, and visual search models, alongside the preprocessed datasets, are available at $\url{https://github.com/FerminT/VisualSearchBenchmark}$.
Value Function Decomposition for Iterative Design of Reinforcement Learning Agents
Authors: Evan Archer, Alisa Devlic, Takuma Seno, Craig Sherstan, Peter Wurman, Peter Stone James MacGlashan
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Designing reinforcement learning (RL) agents is typically a difficult process that requires numerous design iterations. Learning can fail for a multitude of reasons and standard RL methods provide too few tools to provide insight into the exact cause. In this paper, we show how to integrate \textit{value decomposition} into a broad class of actor-critic algorithms and use it to assist in the iterative agent-design process. Value decomposition separates a reward function into distinct components and learns value estimates for each. These value estimates provide insight into an agent's learning and decision-making process and enable new training methods to mitigate common problems. As a demonstration, we introduce SAC-D, a variant of soft actor-critic (SAC) adapted for value decomposition. SAC-D maintains similar performance to SAC, while learning a larger set of value predictions. We also introduce decomposition-based tools that exploit this information, including a new reward \textit{influence} metric, which measures each reward component's effect on agent decision-making. Using these tools, we provide several demonstrations of decomposition's use in identifying and addressing problems in the design of both environments and agents. Value decomposition is broadly applicable and easy to incorporate into existing algorithms and workflows, making it a powerful tool in an RL practitioner's toolbox.
HandMeThat: Human-Robot Communication in Physical and Social Environments
Authors: Jiayuan Mao, Josh Tenenbaum Yanming Wan
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Datasets and Benchmarks Track), 2022

Abstract: We introduce HandMeThat, a benchmark for a holistic evaluation of instruction understanding and following in physical and social environments. While previous datasets primarily focused on language grounding and planning, HandMeThat considers the resolution of human instructions with ambiguities based on the physical (object states and relations) and social (human actions and goals) information. HandMeThat contains 10,000 episodes of human-robot interactions. In each episode, the robot first observes a trajectory of human actions towards her internal goal. Next, the robot receives a human instruction and should take actions to accomplish the subgoal set through the instruction. In this paper, we present a textual interface for our benchmark, where the robot interacts with a virtual environment through textual commands. We evaluate several baseline models on HandMeThat, and show that both offline and online reinforcement learning algorithms perform poorly on HandMeThat, suggesting significant room for future work on physical and social human-robot communications and interactions.
Task-Agnostic Graph Explanations
Authors: Sumeet Katariya, Xianfeng Tang, Edward Huang, Nikhil Rao, Karthik Subbian, Shuiwang Ji Yaochen Xie
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Graph Neural Networks (GNNs) have emerged as powerful tools to encode graph-structured data. Due to their broad applications, there is an increasing need to develop tools to explain how GNNs make decisions given graph-structured data. Existing learning-based GNN explanation approaches are task-specific in training and hence suffer from crucial drawbacks. Specifically, they are incapable of producing explanations for a multitask prediction model with a single explainer. They are also unable to provide explanations in cases where the GNN is trained in a self-supervised manner, and the resulting representations are used in future downstream tasks. To address these limitations, we propose a Task-Agnostic GNN Explainer (TAGE) that is independent of downstream models and trained under self-supervision with no knowledge of downstream tasks. TAGE enables the explanation of GNN embedding models with unseen downstream tasks and allows efficient explanation of multitask models. Our extensive experiments show that TAGE can significantly speed up the explanation efficiency by using the same model to explain predictions for multiple downstream tasks while achieving explanation quality as good as or even better than current state-of-the-art GNN explanation approaches.
Embrace the Gap: VAEs Perform Independent Mechanism Analysis
Authors: Luigi Gresele, Jack Brady, Julius von Kügelgen, Dominik Zietlow, Bernhard Schölkopf, Georg Martius, Wieland Brendel, Michel Besserve Patrik Reizinger
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Variational autoencoders (VAEs) are a popular framework for modeling complex data distributions; they can be efficiently trained via variational inference by maximizing the evidence lower bound (ELBO), at the expense of a gap to the exact (log-)marginal likelihood. While VAEs are commonly used for representation learning, it is unclear why ELBO maximization would yield useful representations, since unregularized maximum likelihood estimation cannot invert the data-generating process. Yet, VAEs often succeed at this task. We seek to elucidate this apparent paradox by studying nonlinear VAEs in the limit of near-deterministic decoders. We first prove that, in this regime, the optimal encoder approximately inverts the decoder---a commonly used but unproven conjecture---which we refer to as self-consistency. Leveraging self-consistency, we show that the ELBO converges to a regularized log-likelihood. This allows VAEs to perform what has recently been termed independent mechanism analysis (IMA): it adds an inductive bias towards decoders with column-orthogonal Jacobians, which helps recovering the true latent factors. The gap between ELBO and log-likelihood is therefore welcome, since it bears unanticipated benefits for nonlinear representation learning. In experiments on synthetic and image data, we show that VAEs uncover the true latent factors when the data generating process satisfies the IMA assumption.
Dataset Inference for Self-Supervised Models
Authors: Haonan Duan, Muhammad Ahmad Kaleem, Nikita Dhawan, Jonas Guan, Yannis Cattan, Franziska Boenisch, Nicolas Papernot Adam Dziedzic
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Self-supervised models are increasingly prevalent in machine learning (ML) since they reduce the need for expensively labeled data. Because of their versatility in downstream applications, they are increasingly used as a service exposed via public APIs. At the same time, these encoder models are particularly vulnerable to model stealing attacks due to the high dimensionality of vector representations they output. Yet, encoders remain undefended: existing mitigation strategies for stealing attacks focus on supervised learning. We introduce a new dataset inference defense, which uses the private training set of the victim encoder model to attribute its ownership in the event of stealing. The intuition is that the log-likelihood of an encoder's output representations is higher on the victim's training data than on test data if it is stolen from the victim, but not if it is independently trained. We compute this log-likelihood using density estimation models. As part of our evaluation, we also propose measuring the fidelity of stolen encoders and quantifying the effectiveness of the theft detection without involving downstream tasks; instead, we leverage mutual information and distance measurements. Our extensive empirical results in the vision domain demonstrate that dataset inference is a promising direction for defending self-supervised models against model stealing.
Statistically Meaningful Approximation: a Case Study on Approximating Turing Machines with Transformers
Authors: Yining Chen, Tengyu Ma Colin Wei
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: A common lens to theoretically study neural net architectures is to analyze the functions they can approximate. However, the constructions from approximation theory often have unrealistic aspects, for example, reliance on infinite precision to memorize target function values. To address this issue, we propose a formal definition of statistically meaningful approximation which requires the approximating network to exhibit good statistical learnability. We present case studies on statistically meaningful approximation for two classes of functions: boolean circuits and Turing machines. We show that overparameterized feedforward neural nets can statistically meaningfully approximate boolean circuits with sample complexity depending only polynomially on the circuit size, not the size of the approximating network. In addition, we show that transformers can statistically meaningfully approximate Turing machines with computation time bounded by T, requiring sample complexity polynomial in the alphabet size, state space size, and log(T). Our analysis introduces new tools for generalization bounds that provide much tighter sample complexity guarantees than the typical VC-dimension or norm-based bounds, which may be of independent interest.
Improved Feature Distillation via Projector Ensemble
Authors: Sen Wang, Jiajun Liu, Xuwei Xu, Frank de Hoog, Zi Huang Yudong Chen
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: In knowledge distillation, previous feature distillation methods mainly focus on the design of loss functions and the selection of the distilled layers, while the effect of the feature projector between the student and the teacher remains under-explored. In this paper, we first discuss a plausible mechanism of the projector with empirical evidence and then propose a new feature distillation method based on a projector ensemble for further performance improvement. We observe that the student network benefits from a projector even if the feature dimensions of the student and the teacher are the same. Training a student backbone without a projector can be considered as a multi-task learning process, namely achieving discriminative feature extraction for classification and feature matching between the student and the teacher for distillation at the same time. We hypothesize and empirically verify that without a projector, the student network tends to overfit the teacher's feature distributions despite having different architecture and weights initialization. This leads to degradation on the quality of the student's deep features that are eventually used in classification. Adding a projector, on the other hand, disentangles the two learning tasks and helps the student network to focus better on the main feature extraction task while still being able to utilize teacher features as a guidance through the projector. Motivated by the positive effect of the projector in feature distillation, we propose an ensemble of projectors to further improve the quality of student features. Experimental results on different datasets with a series of teacher-student pairs illustrate the effectiveness of the proposed method. Code is available at https://github.com/chenyd7/PEFD.
Does GNN Pretraining Help Molecular Representation?
Authors: Hanjun Dai, Adams Wei Yu Ruoxi Sun
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Extracting informative representations of molecules using Graph neural networks (GNNs) is crucial in AI-driven drug discovery. Recently, the graph research community has been trying to replicate the success of self-supervised pretraining in natural language processing, with several successes claimed. However, we find the benefit brought by self-supervised pretraining on small molecular data can be negligible in many cases. We conduct thorough ablation studies on the key components of GNN pretraining, including pretraining objectives, data splitting methods, input features, pretraining dataset scales, and GNN architectures, to see how they affect the accuracy of the downstream tasks. Our first important finding is, self-supervised graph pretraining do not always have statistically significant advantages over non-pretraining methods in many settings. Secondly, although noticeable improvement can be observed with additional supervised pretraining, the improvement may diminish with richer features or more balanced data splits. Thirdly, hyper-parameters could have larger impacts on accuracy of downstream tasks than the choice of pretraining tasks, especially when the scales of downstream tasks are small. Finally, we provide our conjectures where the complexity of some pretraining methods on small molecules might be insufficient, followed by empirical evidences on different pretraining datasets.
ULNeF: Untangled Layered Neural Fields for Mix-and-Match Virtual Try-On
Authors: Miguel Otaduy, Nils Thuerey, Dan Casas Igor Santesteban
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Recent advances in neural models have shown great results for virtual try-on (VTO) problems, where a 3D representation of a garment is deformed to fit a target body shape. However, current solutions are limited to a single garment layer, and cannot address the combinatorial complexity of mixing different garments. Motivated by this limitation, we investigate the use of neural fields for mix-and-match VTO, and identify and solve a fundamental challenge that existing neural-field methods cannot address: the interaction between layered neural fields. To this end, we propose a neural model that untangles layered neural fields to represent collision-free garment surfaces. The key ingredient is a neural untangling projection operator that works directly on the layered neural fields, not on explicit surface representations. Algorithms to resolve object-object interaction are inherently limited by the use of explicit geometric representations, and we show how methods that work directly on neural implicit representations could bring a change of paradigm and open the door to radically different approaches.
Introspective Learning : A Two-Stage approach for Inference in Neural Networks
Authors: Ghassan AlRegib Mohit Prabhushankar
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: In this paper, we advocate for two stages in a neural network's decision making process. The first is the existing feed-forward inference framework where patterns in given data are sensed and associated with previously learned patterns. The second stage is a slower reflection stage where we ask the network to reflect on its feed-forward decision by considering and evaluating all available choices. Together, we term the two stages as introspective learning. We use gradients of trained neural networks as a measurement of this reflection. A simple three-layered Multi Layer Perceptron is used as the second stage that predicts based on all extracted gradient features. We perceptually visualize the post-hoc explanations from both stages to provide a visual grounding to introspection. For the application of recognition, we show that an introspective network is 4% more robust and 42% less prone to calibration errors when generalizing to noisy data. We also illustrate the value of introspective networks in downstream tasks that require generalizability and calibration including active learning, out-of-distribution detection, and uncertainty estimation. Finally, we ground the proposed machine introspection to human introspection for the application of image quality assessment.
Bayesian Active Learning with Fully Bayesian Gaussian Processes
Authors: Francisco Antunes, Frederik Hüttel, Carlos Lima Azevedo, Francisco Pereira Christoffer Riis
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: The bias-variance trade-off is a well-known problem in machine learning that only gets more pronounced the less available data there is. In active learning, where labeled data is scarce or difficult to obtain, neglecting this trade-off can cause inefficient and non-optimal querying, leading to unnecessary data labeling. In this paper, we focus on active learning with Gaussian Processes (GPs). For the GP, the bias-variance trade-off is made by optimization of the two hyperparameters: the length scale and noise-term. Considering that the optimal mode of the joint posterior of the hyperparameters is equivalent to the optimal bias-variance trade-off, we approximate this joint posterior and utilize it to design two new acquisition functions. The first one is a Bayesian variant of Query-by-Committee (B-QBC), and the second is an extension that explicitly minimizes the predictive variance through a Query by Mixture of Gaussian Processes (QB-MGP) formulation. Across six simulators, we empirically show that B-QBC, on average, achieves the best marginal likelihood, whereas QB-MGP achieves the best predictive performance. We show that incorporating the bias-variance trade-off in the acquisition functions mitigates unnecessary and expensive data labeling.
E-MAPP: Efficient Multi-Agent Reinforcement Learning with Parallel Program Guidance
Authors: Ni Mu, Jiajun Wu, Ling Pan, Huazhe Xu Can Chang
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: A critical challenge in multi-agent reinforcement learning(MARL) is for multiple agents to efficiently accomplish complex, long-horizon tasks. The agents often have difficulties in cooperating on common goals, dividing complex tasks, and planning through several stages to make progress. We propose to address these challenges by guiding agents with programs designed for parallelization, since programs as a representation contain rich structural and semantic information, and are widely used as abstractions for long-horizon tasks. Specifically, we introduce Efficient Multi-Agent Reinforcement Learning with Parallel Program Guidance(E-MAPP), a novel framework that leverages parallel programs to guide multiple agents to efficiently accomplish goals that require planning over $10+$ stages. E-MAPP integrates the structural information from a parallel program, promotes the cooperative behaviors grounded in program semantics, and improves the time efficiency via a task allocator. We conduct extensive experiments on a series of challenging, long-horizon cooperative tasks in the Overcooked environment. Results show that E-MAPP outperforms strong baselines in terms of the completion rate, time efficiency, and zero-shot generalization ability by a large margin.
In Defense of the Unitary Scalarization for Deep Multi-Task Learning
Authors: Alessandro De Palma, Ilya Kostrikov, Shimon Whiteson, Pawan K Mudigonda Vitaly Kurin
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Recent multi-task learning research argues against unitary scalarization, where training simply minimizes the sum of the task losses. Several ad-hoc multi-task optimization algorithms have instead been proposed, inspired by various hypotheses about what makes multi-task settings difficult.  The majority of these optimizers require per-task gradients, and introduce significant memory, runtime, and implementation overhead. We show that unitary scalarization, coupled with standard regularization and stabilization techniques from single-task learning, matches or improves upon the performance of complex multi-task optimizers in popular supervised and reinforcement learning settings. We then present an analysis suggesting that many specialized multi-task optimizers can be partly interpreted as forms of regularization, potentially explaining our surprising results. We believe our results call for a critical reevaluation of recent research in the area.