OpenRaiser/Intern-Atlas huggingface dataset:
Honor of Kings Arena: an Environment for Generalization in Competitive Reinforcement Learning
Venue: Conference NeurIPS 2022
Year: 2022

This paper introduces Honor of Kings Arena, a reinforcement learning (RL) environment based on 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 at https://github.com/tencent-ailab/hok_env . The documentation is available at https://aiarena.tencent.com/hok/doc/ .
TabNAS: Rejection Sampling for Neural Architecture Search on Tabular Datasets
Venue: Conference NeurIPS 2022
Year: 2022

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
Venue: Conference NeurIPS 2022
Year: 2022

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 multichannel 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 for parameter estimation. 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.
Value Function Decomposition for Iterative Design of Reinforcement Learning Agents
Venue: Conference NeurIPS 2022
Year: 2022

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 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 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.
Task-Agnostic Graph Explanations
Venue: Conference NeurIPS 2022
Year: 2022

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. Our code is pubicly available as part of the DIG library at https://github.com/divelab/DIG/tree/main/dig/xgraph/TAGE/.
Does GNN Pretraining Help Molecular Representation?
Venue: Conference NeurIPS 2022
Year: 2022

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.
Introspective Learning : A Two-Stage approach for Inference in Neural Networks
Venue: Conference NeurIPS 2022
Year: 2022

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.
E-MAPP: Efficient Multi-Agent Reinforcement Learning with Parallel Program Guidance
Venue: Conference NeurIPS 2022
Year: 2022

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.
Spending Thinking Time Wisely: Accelerating MCTS with Virtual Expansions
Venue: Conference NeurIPS 2022
Year: 2022

One of the most important AI research questions is to trade off computation versus performance since ``perfect rationality" exists in theory but is impossible to achieve in practice. Recently, Monte-Carlo tree search (MCTS) has attracted considerable attention due to the significant performance improvement in various challenging domains. However, the expensive time cost during search severely restricts its scope for applications. This paper proposes the Virtual MCTS (V-MCTS), a variant of MCTS that spends more search time on harder states and less search time on simpler states adaptively. We give theoretical bounds of the proposed method and evaluate the performance and computations on $9 \times 9$ Go board games and Atari games. Experiments show that our method can achieve comparable performances to the original search algorithm while requiring less than $50\%$ search time on average. We believe that this approach is a viable alternative for tasks under limited time and resources. The code is available at \url{https://github.com/YeWR/V-MCTS.git}.
Minimax Optimal Fixed-Budget Best Arm Identification in Linear Bandits
Venue: Conference NeurIPS 2022
Year: 2022

We study the problem of best arm identification in linear bandits in the fixed-budget setting. By leveraging properties of the G-optimal design and incorporating it into the arm allocation rule, we design a parameter-free algorithm, Optimal Design-based Linear Best Arm Identification (OD-LinBAI). We provide a theoretical analysis of the failure probability of OD-LinBAI. Instead of all the optimality gaps, the performance of OD-LinBAI depends only on the gaps of the top $d$ arms, where $d$ is the effective dimension of the linear bandit instance. Complementarily, we present a minimax lower bound for this problem. The upper and lower bounds show that OD-LinBAI is minimax optimal up to constant multiplicative factors in the exponent, which is a significant theoretical improvement over existing methods (e.g., BayesGap, Peace, LinearExploration and GSE), and settles the question of ascertaining the difficulty of learning the best arm in the fixed-budget setting. Finally, numerical experiments demonstrate considerable empirical improvements over existing algorithms on a variety of real and synthetic datasets.
I2DFormer: Learning Image to Document Attention for Zero-Shot Image Classification
Venue: Conference NeurIPS 2022
Year: 2022

Despite the tremendous progress in zero-shot learning(ZSL), the majority of existing methods still rely on human-annotated attributes, which are difficult to annotate and scale. An unsupervised alternative is to represent each class using the word embedding associated with its semantic class name. However, word embeddings extracted from pre-trained language models do not necessarily capture visual similarities, resulting in poor zero-shot performance. In this work, we argue that online textual documents, e.g., Wikipedia, contain rich visual descriptions about object classes, therefore can be used as powerful unsupervised side information for ZSL. To this end, we propose I2DFormer, a novel transformer-based ZSL framework that jointly learns to encode images and documents by aligning both modalities in a shared embedding space. In order to distill discriminative visual words from noisy documents, we introduce a new cross-modal attention module that learns fine-grained interactions between image patches and document words. Consequently, our I2DFormer not only learns highly discriminative document embeddings that capture visual similarities but also gains the ability to localize visually relevant words in image regions. Quantitatively, we demonstrate that our I2DFormer significantly outperforms previous unsupervised semantic embeddings under both zero-shot and generalized zero-shot learning settings on three public datasets. Qualitatively, we show that our method leads to highly interpretable results where document words can be grounded in the image regions.
Benchmarking Heterogeneous Treatment Effect Models through the Lens of Interpretability
Venue: Conference NeurIPS 2022
Year: 2022

Estimating personalized effects of treatments is a complex, yet pervasive problem. To tackle it, recent developments in the machine learning (ML) literature on heterogeneous treatment effect estimation gave rise to many sophisticated, but opaque, tools: due to their flexibility, modularity and ability to learn constrained representations, neural networks in particular have become central to this literature. Unfortunately, the assets of such black boxes come at a cost: models typically involve countless nontrivial operations, making it difficult to understand what they have learned. Yet, understanding these models can be crucial -- in a medical context, for example, discovered knowledge on treatment effect heterogeneity could inform treatment prescription in clinical practice. In this work, we therefore use post-hoc feature importance methods to identify features that influence the model's predictions. This allows us to evaluate treatment effect estimators along a new and important dimension that has been overlooked in previous work: We construct a benchmarking environment to empirically investigate the ability of personalized treatment effect models to identify predictive covariates -- covariates that determine differential responses to treatment. Our benchmarking environment then enables us to provide new insight into the strengths and weaknesses of different types of treatment effects models as we modulate different challenges specific to treatment effect estimation -- e.g. the ratio of prognostic to predictive information, the possible nonlinearity of potential outcomes and the presence and type of confounding.
AD-DROP: Attribution-Driven Dropout for Robust Language Model Fine-Tuning
Venue: Conference NeurIPS 2022
Year: 2022

Fine-tuning large pre-trained language models on downstream tasks is apt to suffer from overfitting when limited training data is available. While dropout proves to be an effective antidote by randomly dropping a proportion of units, existing research has not examined its effect on the self-attention mechanism. In this paper, we investigate this problem through self-attention attribution and find that dropping attention positions with low attribution scores can accelerate training and increase the risk of overfitting. Motivated by this observation, we propose Attribution-Driven Dropout (AD-DROP), which randomly discards some high-attribution positions to encourage the model to make predictions by relying more on low-attribution positions to reduce overfitting. We also develop a cross-tuning strategy to alternate fine-tuning and AD-DROP to avoid dropping high-attribution positions excessively. Extensive experiments on various benchmarks show that AD-DROP yields consistent improvements over baselines. Analysis further confirms that AD-DROP serves as a strategic regularizer to prevent overfitting during fine-tuning.
Modular Flows: Differential Molecular Generation
Venue: Conference NeurIPS 2022
Year: 2022

Generating new molecules is fundamental to advancing critical applications such as drug discovery and material synthesis. Flows can generate molecules effectively by inverting the encoding process, however, existing flow models either require artifactual dequantization or specific node/edge orderings, lack desiderata such as permutation invariance, or induce discrepancy between the encoding and the decoding steps that necessitates post hoc validity correction. We circumvent these issues with novel continuous normalizing E(3)-equivariant flows, based on a system of node ODEs coupled as a graph PDE, that repeatedly reconcile locally toward globally aligned densities. Our models can be cast as message-passing temporal networks, and result in superlative performance on the tasks of density estimation and molecular generation. In particular, our generated samples achieve state-of-the-art on both the standard QM9 and ZINC250K benchmarks.
Anonymous Bandits for Multi-User Systems
Venue: Conference NeurIPS 2022
Year: 2022

In this work, we present and study a new framework for online learning in systems with multiple users that provide user anonymity. Specifically, we extend the notion of bandits to obey the standard $k$-anonymity constraint by requiring each observation to be an aggregation of rewards for at least $k$ users. This provides a simple yet effective framework where one can learn a clustering of users in an online fashion without observing any user's individual decision. We initiate the study of anonymous bandits and provide the first sublinear regret algorithms and lower bounds for this setting.
QueryPose: Sparse Multi-Person Pose Regression via Spatial-Aware Part-Level Query
Venue: Conference NeurIPS 2022
Year: 2022

We propose a sparse end-to-end multi-person pose regression framework, termed QueryPose, which can directly predict multi-person keypoint sequences from the input image. The existing end-to-end methods rely on dense representations to preserve the spatial detail and structure for precise keypoint localization. However, the dense paradigm introduces complex and redundant post-processes during inference. In our framework, each human instance is encoded by several learnable spatial-aware part-level queries associated with an instance-level query. First, we propose the Spatial Part Embedding Generation Module (SPEGM) that considers the local spatial attention mechanism to generate several spatial-sensitive part embeddings, which contain spatial details and structural information for enhancing the part-level queries. Second, we introduce the Selective Iteration Module (SIM) to adaptively update the sparse part-level queries via the generated spatial-sensitive part embeddings stage-by-stage. Based on the two proposed modules, the part-level queries are able to fully encode the spatial details and structural information for precise keypoint regression. With the bipartite matching, QueryPose avoids the hand-designed post-processes and surpasses the existing dense end-to-end methods with 73.6 AP on MS COCO mini-val set and 72.7 AP on CrowdPose test set. Code is available at https://github.com/buptxyb666/QueryPose.
EAGER: Asking and Answering Questions for Automatic Reward Shaping in Language-guided RL
Venue: Conference NeurIPS 2022
Year: 2022

Reinforcement learning (RL) in long horizon and sparse reward tasks is notoriously difficult and requires a lot of training steps. A standard solution to speed up the process is to leverage additional reward signals, shaping it to better guide the learning process. In the context of language-conditioned RL, the abstraction and generalisation properties of the language input provide opportunities for more efficient ways of shaping the reward. In this paper, we leverage this idea and propose an automated reward shaping method where the agent extracts auxiliary objectives from the general language goal. These auxiliary objectives use a question generation (QG) and question answering (QA) system: they consist of questions leading the agent to try to reconstruct partial information about the global goal using its own trajectory. When it succeeds, it receives an intrinsic reward proportional to its confidence in its answer. This incentivizes the agent to generate trajectories which unambiguously explain various aspects of the general language goal. Our experimental study shows that this approach, which does not require engineer intervention to design the auxiliary objectives, improves sample efficiency by effectively directing exploration.
OpenFilter: A Framework to Democratize Research Access to Social Media AR Filters
Venue: Conference NeurIPS 2022
Year: 2022

Augmented Reality or AR filters on selfies have become very popular on social media platforms for a variety of applications, including marketing, entertainment and aesthetics. Given the wide adoption of AR face filters and the importance of faces in our social structures and relations, there is increased interest by the scientific community to analyze the impact of such filters from a psychological, artistic and sociological perspective. However, there are few quantitative analyses in this area mainly due to a lack of publicly available datasets of facial images with applied AR filters. The proprietary, close nature of most social media platforms does not allow users, scientists and practitioners to access the code and the details of the available AR face filters. Scraping faces from these platforms to collect data is ethically unacceptable and should, therefore, be avoided in research. In this paper, we present OpenFilter, a flexible framework to apply AR filters available in social media platforms on existing large collections of human faces. Moreover, we share FairBeauty and B-LFW, two beautified versions of the publicly available FairFace and LFW datasets and we outline insights derived from the analysis of these beautified datasets.