DeepNLP/ICLR-2023-Accepted-Papers huggingface dataset:
$\mathcal{O}$-GNN: incorporating ring priors into molecular modeling
Authors: Jinhua Zhu,Kehan Wu,Bohan Wang,Yingce Xia,Shufang Xie,Qi Meng,Lijun Wu,Tao Qin,Wengang Zhou,Houqiang Li,Tie-Yan Liu

Cyclic compounds that contain at least one ring play an important role in drug design. Despite the recent success of molecular modeling with graph neural networks (GNNs), few models explicitly take rings in compounds into consideration, consequently limiting the expressiveness of the models. In this work, we design a new variant of GNN, ring-enhanced GNN ($\mathcal{O}$-GNN), that explicitly models rings in addition to atoms and bonds in compounds. In $\mathcal{O}$-GNN,  each ring is represented by a latent vector, which contributes to and is iteratively updated by atom and bond representations. Theoretical analysis shows that $\mathcal{O}$-GNN is able to distinguish two isomorphic subgraphs lying on different rings using only one layer while conventional graph convolutional neural networks require multiple layers to distinguish, demonstrating that $\mathcal{O}$-GNN is more expressive. Through experiments, $\mathcal{O}$-GNN shows good performance on $\bf{11}$ public datasets. In particular, it achieves state-of-the-art validation result on the PCQM4Mv1 benchmark (outperforming the previous KDDCup champion solution) and the drug-drug interaction prediction task on DrugBank. Furthermore, $\mathcal{O}$-GNN outperforms strong baselines (without modeling rings) on the molecular property prediction and retrosynthesis prediction tasks.
MACTA: A Multi-agent Reinforcement Learning Approach for Cache Timing Attacks and Detection
Authors: Jiaxun Cui,Xiaomeng Yang,Mulong Luo,Geunbae Lee,Peter Stone,Hsien-Hsin S. Lee,Benjamin Lee,G. Edward Suh,Wenjie Xiong,Yuandong Tian

Security vulnerabilities in computer systems raise serious concerns as computers process an unprecedented amount of private and sensitive data today. Cache timing attacks (CTA) pose an important practical threat as they can effectively breach many protection mechanisms in today’s systems. However, the current detection techniques for cache timing attacks heavily rely on heuristics and expert knowledge, which can lead to brittleness and the inability to adapt to new attacks. To mitigate the CTA threat, we propose MACTA, a multi-agent reinforcement learning (MARL) approach that leverages population-based training to train both attackers and detectors. Following best practices, we develop a realistic simulated MARL environment, MA-AUTOCAT, which enables training and evaluation of cache-timing attackers and detectors. Our empirical results suggest that MACTA is an effective solution without any manual input from security experts. MACTA detectors can generalize to a heuristic attack not exposed in training with a 97.8% detection rate and reduce the attack bandwidth of adaptive attackers by 20% on average. In the meantime, MACTA attackers are qualitatively more effective than other attacks studied, and the average evasion rate of MACTA attackers against an unseen state-of-the-art detector can reach up to 99%. Furthermore, we found that agents equipped with a Transformer encoder can learn effective policies in situations when agents with multi-layer perceptron encoders do not in this environment, suggesting the potential of Transformer structures in CTA problems.
PAC Reinforcement Learning for Predictive State Representations
Authors: Wenhao Zhan,Masatoshi Uehara,Wen Sun,Jason D. Lee

In this paper we study online Reinforcement Learning (RL) in partially observable dynamical systems. We focus on the Predictive State Representations (PSRs) model, which is an expressive model that captures other well-known models such as Partially Observable Markov Decision Processes (POMDP). PSR represents the states using a set of predictions of future observations and is defined entirely using observable quantities. We develop a novel model-based algorithm for PSRs that can learn a near optimal policy in sample complexity scaling polynomially with respect to all the relevant parameters of the systems. Our algorithm naturally works with function approximation to extend to systems with potentially large state and observation spaces. We show that given a realizable model class, the sample complexity of learning the near optimal policy only scales polynomially with respect to the statistical complexity of the model class, without any explicit polynomial dependence on the size of the state and observation spaces. Notably, our work is the first work that shows polynomial sample complexities to compete with the globally optimal policy in PSRs. Finally, we demonstrate how our general theorem can be directly used to derive sample complexity bounds for special models including $m$-step weakly revealing and $m$-step decodable tabular POMDPs, POMDPs with low-rank latent transition, and POMDPs with linear emission and latent transition.
Decentralized Optimistic Hyperpolicy Mirror Descent: Provably No-Regret Learning in Markov Games
Authors: Wenhao Zhan,Jason D. Lee,Zhuoran Yang

We study decentralized policy learning in Markov games where we control a single agent to play with nonstationary and possibly adversarial opponents. Our goal is to develop a no-regret online learning algorithm that (i) takes actions based on the local information observed by the agent and (ii) is able to find the best policy in hindsight. For such a problem, the nonstationary state transitions due to the varying opponent pose a significant challenge. In light of a recent hardness result (Liu et al., 2022), we focus on the setting where the opponent's previous policies are revealed to the agent for decision making. With such an information structure, we propose a new algorithm, Decentralized Optimistic hypeRpolicy mIrror deScent (DORIS), which achieves $\sqrt{K}$-regret in the context of general function approximation, where $K$ is the number of episodes. Moreover, when all the agents adopt DORIS, we prove that their mixture policy constitutes an approximate coarse correlated equilibrium. In particular, DORIS maintains a hyperpolicy which is a distribution over the policy space. The hyperpolicy is updated via mirror descent, where the update direction is obtained by an optimistic variant of least-squares policy evaluation. Furthermore, to illustrate the power of our method, we apply DORIS to constrained and vector-valued MDPs, which can be formulated as zero-sum Markov games with a fictitious opponent.
Robust Scheduling with GFlowNets
Authors: David W Zhang,Corrado Rainone,Markus Peschl,Roberto Bondesan

Finding the best way to schedule operations in a computation graph is a classical NP-hard problem which is central to compiler optimization. However, evaluating the goodness of a schedule on the target hardware can be very time-consuming. Traditional approaches as well as previous machine learning ones typically optimize proxy metrics, which are fast to evaluate but can lead to bad schedules when tested on the target hardware. In this work, we propose a new approach to scheduling by sampling proportionally to the proxy metric using a novel GFlowNet method. We introduce a technique to control the trade-off between diversity and goodness of the proposed schedules at inference time and demonstrate empirically that the pure optimization baselines can lead to subpar performance with respect to our approach when tested on a target model. Furthermore, we show that conditioning the GFlowNet on the computation graph enables generalization to unseen scheduling problems for both synthetic and real-world compiler datasets.
Autoregressive Conditional Neural Processes
Authors: Wessel Bruinsma,Stratis Markou,James Requeima,Andrew Y. K. Foong,Tom Andersson,Anna Vaughan,Anthony Buonomo,Scott Hosking,Richard E Turner

Conditional neural processes (CNPs; Garnelo et al., 2018a) are attractive meta-learning models which produce well-calibrated predictions and are trainable via a simple maximum likelihood procedure. Although CNPs have many advantages, they are unable to model dependencies in their predictions. Various works propose solutions to this, but these come at the cost of either requiring approximate inference or being limited to Gaussian predictions. In this work, we instead propose to change how CNPs are deployed at test time, without any modifications to the model or training procedure. Instead of making predictions independently for every target point, we autoregressively define a joint predictive distribution using the chain rule of probability, taking inspiration from the neural autoregressive density estimator (NADE) literature. We show that this simple procedure allows factorised Gaussian CNPs to model highly dependent, non-Gaussian predictive distributions. Perhaps surprisingly, in an extensive range of tasks with synthetic and real data, we show that CNPs in autoregressive (AR) mode not only significantly outperform non-AR CNPs, but are also competitive with more sophisticated models that are significantly more computationally expensive and challenging to train. This performance is remarkable given that AR CNPs are not trained to model joint dependencies. Our work provides an example of how ideas from neural distribution estimation can benefit neural processes, and motivates research into the AR deployment of other neural process models.
$k$NN Prompting: Beyond-Context Learning with Calibration-Free Nearest Neighbor Inference
Authors: Benfeng Xu,Quan Wang,Zhendong Mao,Yajuan Lyu,Qiaoqiao She,Yongdong Zhang

In-Context Learning (ICL), which formulates target tasks as prompt completion conditioned on in-context demonstrations, has become the prevailing utilization of LLMs. In this paper, we first disclose an actual predicament for this typical usage that it can not scale up with training data due to context length restriction. Besides, existing works have shown that ICL also suffers from various biases and requires delicate calibration treatment. To address both challenges, we advocate a simple and effective solution, $k$NN Prompting, which first queries LLM with training data for distributed representations, then predicts test instances by simply referring to nearest neighbors. We conduct comprehensive experiments to demonstrate its two-fold superiority: 1) Calibration-Free: $k$NN Prompting does not directly align LLM output distribution with task-specific label space, instead leverages such distribution to align test and training instances. It significantly outperforms state-of-the-art calibration-based methods under comparable few-shot scenario. 2) Beyond-Context: $k$NN Prompting can further scale up effectively with as many training data as are available, continually bringing substantial improvements. The scaling trend holds across 10 orders of magnitude ranging from 2 shots to 1024 shots as well as different LLMs scales ranging from 0.8B to 30B. It successfully bridges data scaling into model scaling, and brings new potentials for the gradient-free paradigm of LLM deployment. Code is publicly available at https://github.com/BenfengXu/KNNPrompting
FIFA: Making Fairness More Generalizable in Classifiers Trained on Imbalanced Data
Authors: Zhun Deng,Jiayao Zhang,Linjun Zhang,Ting Ye,Yates Coley,Weijie J Su,James Zou

Algorithmic fairness plays an important role in machine learning and imposing fairness constraints during learning is a common approach. However, many datasets are imbalanced in certain label classes (e.g. "healthy") and sensitive subgroups (e.g. "older patients"). Empirically, this imbalance leads to a lack of generalizability not only of classification but also of fairness properties, especially in over-parameterized models. For example, fairness-aware training may 
ensure equalized odds (EO) on the training data, but EO is far from being satisfied on new users. In this paper, we propose a theoretically-principled, yet {\bf F}lexible approach that is {\bf I}mbalance-{\bf F}airness-{\bf A}ware ({\bf FIFA}). Specifically, FIFA encourages both classification and fairness generalization and can be flexibly combined with many existing fair learning methods with logits-based losses. While our main focus is on EO, FIFA can be directly applied to achieve equalized opportunity (EqOpt); and under certain conditions, it can also be applied to other fairness notions. We demonstrate the power of FIFA by combining it with a popular fair classification algorithm, and the resulting algorithm achieves significantly better fairness generalization on several real-world datasets.
Understanding The Robustness of Self-supervised Learning Through Topic Modeling
Authors: Zeping Luo,Shiyou Wu,Cindy Weng,Mo Zhou,Rong Ge

Self-supervised learning has significantly improved the performance of many NLP tasks. However, how can self-supervised learning discover useful features, and why is it better than traditional approaches such as probabilistic models are still largely unknown. In this paper, we focus on the context of topic modeling and highlight a key advantage of self-supervised learning - when applied to data generated by topic models, self-supervised learning can be oblivious to the specific model, and hence is less susceptible to model misspecification. In particular, we prove that commonly used self-supervised objectives based on reconstruction or contrastive samples can both recover useful posterior information for general topic models. Empirically, we show that the same objectives can perform on par with posterior inference using the correct model, while outperforming posterior inference using misspecified models.
Temporal Disentanglement of Representations for Improved Generalisation in Reinforcement Learning
Authors: Mhairi Dunion,Trevor McInroe,Kevin Sebastian Luck,Josiah P. Hanna,Stefano V Albrecht

Reinforcement Learning (RL) agents are often unable to generalise well to environment variations in the state space that were not observed during training. This issue is especially problematic for image-based RL, where a change in just one variable, such as the background colour, can change many pixels in the image. The changed pixels can lead to drastic changes in the agent's latent representation of the image, causing the learned policy to fail. To learn more robust representations, we introduce TEmporal Disentanglement (TED), a self-supervised auxiliary task that leads to disentangled image representations exploiting the sequential nature of RL observations. We find empirically that RL algorithms utilising TED as an auxiliary task adapt more quickly to changes in environment variables with continued training compared to state-of-the-art representation learning methods. Since TED enforces a disentangled structure of the representation, our experiments also show that policies trained with TED generalise better to unseen values of variables irrelevant to the task (e.g. background colour) as well as unseen values of variables that affect the optimal policy (e.g. goal positions).
Exploring the Limits of Differentially Private Deep Learning with Group-wise Clipping
Authors: Jiyan He,Xuechen Li,Da Yu,Huishuai Zhang,Janardhan Kulkarni,Yin Tat Lee,Arturs Backurs,Nenghai Yu,Jiang Bian

Differentially private deep learning has recently witnessed advances in computational efficiency and privacy-utility trade-off. We explore whether further improvements along the two axes are possible and provide affirmative answers leveraging two instantiations of \emph{group-wise clipping}.  To reduce the compute time overhead of private learning, we show that \emph{per-layer clipping}, where the gradient of each neural network layer is clipped separately, allows clipping to be performed in conjunction with backpropagation in differentially private optimization. This results in private learning that is as memory-efficient and almost as fast per training update as non-private learning for many workflows of interest.  While per-layer clipping with constant thresholds tends to underperform standard flat clipping, per-layer clipping with adaptive thresholds matches or outperforms flat clipping under given training epoch constraints, hence attaining similar or better task performance within less wall time. To explore the limits of scaling (pretrained) models in differentially private deep learning, we privately fine-tune the 175 billion-parameter GPT-3.  We bypass scaling challenges associated with clipping gradients that are distributed across multiple devices with \emph{per-device clipping} that clips the gradient of each model piece separately on its host device. Privately fine-tuning GPT-3 with per-device clipping achieves a task performance at $\epsilon=1$ better than what is attainable by non-privately fine-tuning the largest GPT-2 on a summarization task.
Strong inductive biases provably prevent harmless interpolation
Authors: Michael Aerni,Marco Milanta,Konstantin Donhauser,Fanny Yang

Classical wisdom suggests that estimators should avoid fitting noise to achieve good generalization. In contrast, modern overparameterized models can yield small test error despite interpolating noise — a phenomenon often called "benign overfitting" or "harmless interpolation". This paper argues that the degree to which interpolation is harmless hinges upon the strength of an estimator's inductive bias, i.e., how heavily the estimator favors solutions with a certain structure: while strong inductive biases prevent harmless interpolation, weak inductive biases can even require fitting noise to generalize well. Our main theoretical result establishes tight non-asymptotic bounds for high-dimensional kernel regression that reflect this phenomenon for convolutional kernels, where the filter size regulates the strength of the inductive bias. We further provide empirical evidence of the same behavior for deep neural networks with varying filter sizes and rotational invariance.
Bridging the Gap to Real-World Object-Centric Learning
Authors: Maximilian Seitzer,Max Horn,Andrii Zadaianchuk,Dominik Zietlow,Tianjun Xiao,Carl-Johann Simon-Gabriel,Tong He,Zheng Zhang,Bernhard Schölkopf,Thomas Brox,Francesco Locatello

Humans naturally decompose their environment into entities at the appropriate level of abstraction to act in the world. Allowing machine learning algorithms to derive this decomposition in an unsupervised way has become an important line of research. However, current methods are restricted to simulated data or require additional information in the form of motion or depth in order to successfully discover objects. In this work, we overcome this limitation by showing that reconstructing features from models trained in a self-supervised manner is a sufficient training signal for object-centric representations to arise in a fully unsupervised way. Our approach, DINOSAUR, significantly out-performs existing object-centric learning models on simulated data and is the first unsupervised object-centric model that scales to real world-datasets such as COCO and PASCAL VOC. DINOSAUR is conceptually simple and shows competitive performance compared to more involved pipelines from the computer vision literature.
Towards a Unified Theoretical Understanding of Non-contrastive Learning via Rank Differential Mechanism
Authors: Zhijian Zhuo,Yifei Wang,Jinwen Ma,Yisen Wang

Recently, a variety of methods under the name of non-contrastive learning (like BYOL, SimSiam, SwAV, DINO) show that when equipped with some asymmetric architectural designs, aligning positive pairs alone is sufficient to attain good performance in self-supervised visual learning. Despite some understandings of some specific modules (like the predictor in BYOL), there is yet no unified theoretical understanding of how these seemingly different asymmetric designs can all avoid feature collapse, particularly considering  methods that also work without the predictor (like DINO). In this work, we propose a unified theoretical understanding for existing variants of non-contrastive learning. Our theory named Rank Differential Mechanism (RDM) shows that all these asymmetric designs create a consistent rank difference in their dual-branch output features. This rank difference will provably lead to an improvement of effective dimensionality and alleviate either complete or dimensional feature collapse. Different from previous theories, our RDM theory is applicable to different asymmetric designs (with and without the predictor), and thus can serve as a unified understanding of existing non-contrastive learning methods. Besides, our RDM theory also provides practical guidelines for designing many new non-contrastive variants. We show that these variants indeed achieve comparable performance to existing methods on benchmark datasets, and some of them even outperform the baselines. Our code is available at \url{https://github.com/PKU-ML/Rank-Differential-Mechanism}.
Stay Moral and Explore: Learn to Behave Morally in Text-based Games
Authors: Zijing Shi,Meng Fang,Yunqiu Xu,Ling Chen,Yali Du

Reinforcement learning (RL) in text-based games has developed rapidly and achieved promising results. However, little effort has been expended to design agents that pursue objectives while behaving morally, which is a critical issue in the field of autonomous agents. In this paper, we propose a general framework named Moral Awareness Adaptive Learning (MorAL) that enhances the morality capacity of an agent using a plugin moral-aware learning model. The framework allows the agent to execute task learning and morality learning adaptively. The agent selects trajectories from past experiences during task learning. Meanwhile, the trajectories are used to conduct self-imitation learning with a moral-enhanced objective. In order to achieve the trade-off between morality and task progress, the agent uses the combination of task policy and moral policy for action selection. We evaluate on the Jiminy Cricket benchmark, a set of text-based games with various scenes and dense morality annotations. Our experiments demonstrate that, compared with strong contemporary value alignment approaches,  the proposed framework improves task performance while reducing immoral behaviours in various games.
Optimistic Exploration with Learned Features Provably Solves Markov Decision Processes with Neural Dynamics
Authors: Sirui Zheng,Lingxiao Wang,Shuang Qiu,Zuyue Fu,Zhuoran Yang,Csaba Szepesvari,Zhaoran Wang

Incorporated with the recent advances in deep learning, deep reinforcement learning (DRL) has achieved tremendous success in empirical study. However, analyzing DRL is still challenging due to the complexity of the neural network class. In this paper, we address such a challenge by analyzing the Markov decision process (MDP) with neural dynamics, which covers several existing models as special cases, including the kernelized nonlinear regulator (KNR) model and the linear MDP. We propose a novel algorithm that designs exploration incentives via learnable representations of the dynamics model by embedding the neural dynamics into a kernel space induced by the system noise. We further establish an upper bound on the sample complexity of the algorithm, which demonstrates the sample efficiency of the algorithm. We highlight that, unlike previous analyses of RL algorithms with function approximation, our bound on the sample complexity does not depend on the Eluder dimension of the neural network class, which is known to be exponentially large (Dong et al., 2021).