State representation learning, or the ability to capture latent generative factors of an environment, is crucial for building intelligent agents that can perform a wide variety of tasks. Learning such representations without supervision from rewards is a challenging open problem. We introduce a method that learns state representations by maximizing mutual information across spatially and temporally distinct features of a neural encoder of the observations. We also introduce a new benchmark based on Atari 2600 games where we evaluate representations based on how well they capture the ground truth state variables. We believe this new framework for evaluating representation learning models will be crucial for future representation learning research. Finally, we compare our technique with other state-of-the-art generative and contrastive representation learning methods.

Hypothesis selection, also known as density estimation, is a fundamental problem in statistics and learning theory.

Multi-relational temporal graphs are powerful tools for modeling real-world data, capturing the evolving and interconnected nature of entities over time. Recently, many novel models are proposed for ML on such graphs intensifying the need for robust evaluation and standardized benchmark datasets. However, the availability of such resources remains scarce and evaluation faces added complexity due to reproducibility issues in experimental protocols. To address these challenges, we introduce Temporal Graph Benchmark 2.0 (TGB 2.0), a novel benchmarking framework tailored for evaluating methods for predicting future links on Temporal Knowledge Graphs and Temporal Heterogeneous Graphs with a focus on large-scale datasets, extending the Temporal Graph Benchmark.

We study adversarially robust transfer learning, wherein, given labeled data on multiple (source) tasks, the goal is to train a model with small robust error on a previously unseen (target) task. In particular, we consider a multi-task representation learning (MTRL) setting, i.e., we assume that the source and target tasks admit a simple (linear) predictor on top of a shared representation (e.g., the final hidden layer of a deep neural network). In this general setting, we provide rates on the excess adversarial (transfer) risk for Lipschitz losses and smooth nonnegative losses. These rates show that learning a representation using adversarial training on diverse tasks helps protect against inference-time attacks in data-scarce environments. Additionally, we provide novel rates for the single-task setting.

Graph classification is a challenging problem owing to the difficulty in quantifying the similarity between graphs or representing graphs as vectors, though there have been a few methods using graph kernels or graph neural networks (GNNs). Graph kernels often suffer from computational costs and manual feature engineering, while GNNs commonly utilize global pooling operations, risking the loss of structural or semantic information. This work introduces Graph Reference Distribution Learning (GRDL), an efficient and accurate graph classification method. GRDL treats each graph's latent node embeddings given by GNN layers as a discrete distribution, enabling direct classification without global pooling, based on maximum mean discrepancy to adaptively learned reference distributions. To fully understand this new model (the existing theories do not apply) and guide its configuration (e.g., network architecture, references' sizes, number, and regularization) for practical use, we derive generalization error bounds for GRDL and verify them numerically. More importantly, our theoretical and numerical results both show that GRDL has a stronger generalization ability than GNNs with global pooling operations. Experiments on moderate-scale and large-scale graph datasets show the superiority of GRDL over the state-of-the-art, emphasizing its remarkable efficiency, being at least 10 times faster than leading competitors in both training and inference stages.

Membership Inference Attacks (MIA) aim to infer whether a target data record has been utilized for model training or not. Existing MIAs designed for large language models (LLMs) can be bifurcated into two types: reference-free and reference-based attacks. Although reference-based attacks appear promising performance by calibrating the probability measured on the target model with reference models, this illusion of privacy risk heavily depends on a reference dataset that closely resembles the training set. Both two types of attacks are predicated on the hypothesis that training records consistently maintain a higher probability of being sampled. However, this hypothesis heavily relies on the overfitting of target models, which will be mitigated by multiple regularization methods and the generalization of LLMs.

We introduce the Continuous Arcade Learning Environment (CALE), an extension of the well-known Arcade Learning Environment (ALE) [Bellemare et al., 2013]. The CALE uses the same underlying emulator of the Atari 2600 gaming system (Stella), but adds support for continuous actions. This enables the benchmarking and evaluation of continuous-control agents (such as PPO [Schulman et al., 2017] and SAC [Haarnoja et al., 2018]) and value-based agents (such as DQN [Mnih et al., 2015] and Rainbow [Hessel et al., 2018]) on the same environment suite. We provide a series of open questions and research directions that CALE enables, as well as initial baseline results using Soft Actor-Critic.

Many causal discovery methods typically rely on the assumption of independent noise, yet real-life situations often involve deterministic relationships. In these cases, observed variables are represented as deterministic functions of their parental variables without noise. When determinism is present, constraint-based methods encounter challenges due to the violation of the faithfulness assumption. In this paper, we find, supported by both theoretical analysis and empirical evidence, that score-based methods with exact search can naturally address the issues of deterministic relations under rather mild assumptions. Nonetheless, exact scorebased methods can be computationally expensive.

Predicting low-energy molecular conformations given a molecular graph is an important but challenging task in computational drug discovery. Existing stateof-the-art approaches either resort to large scale transformer-based models that diffuse over conformer fields, or use computationally expensive methods to generate initial structures and diffuse over torsion angles. In this work, we introduce Equivariant Transformer Flow (ET-Flow).

Loss of plasticity, trainability loss, and primacy bias have been identified as issues arising when training deep neural networks on sequences of tasks--all referring to the increased difficulty in training on new tasks. We propose to use Parseval regularization, which maintains orthogonality of weight matrices, to preserve useful optimization properties and improve training in a continual reinforcement learning setting. We show that it provides significant benefits to RL agents on a suite of gridworld, CARL and MetaWorld tasks. We conduct comprehensive ablations to identify the source of its benefits and investigate the effect of certain metrics associated to network trainability including weight matrix rank, weight norms and policy entropy.