For SALE: State-Action Representation Learning for Deep Reinforcement Learning

In the field of reinforcement learning (RL), representation learning is a proven tool for complex image-based tasks, but is often overlooked for environments with low-level states, such as physical control problems. This paper introduces SALE, a novel approach for learning embeddings that model the nuanced interaction between state and action, enabling effective representation learning from low-level states. We extensively study the design space of these embeddings and highlight important design considerations. We integrate SALE and an adaptation of checkpoints for RL into TD3 to form the TD7 algorithm, which significantly outperforms existing continuous control algorithms. On OpenAI gym benchmark tasks, TD7 has an average performance gain of 276.7% and 50.7% over TD3 at 300k and 5M time steps, respectively, and works in both the online and offline settings.

Provable and Practical: Efficient Exploration in Reinforcement Learning via Langevin Monte Carlo

We present a scalable and effective exploration strategy based on Thompson sampling for reinforcement learning (RL). One of the key shortcomings of existing Thompson sampling algorithms is the need to perform a Gaussian approximation of the posterior distribution, which is not a good surrogate in most practical settings. We instead directly sample the Q function from its posterior distribution, by using Langevin Monte Carlo, an efficient type of Markov Chain Monte Carlo (MCMC) method. Our method only needs to perform noisy gradient descent updates to learn the exact posterior distribution of the Q function, which makes our approach easy to deploy in deep RL. We provide a rigorous theoretical analysis for the proposed method and demonstrate that, in the linear Markov decision process (linear MDP) setting, it has a regret bound of $\tilde{O}(d^{3/2}H^{5/2}\sqrt{T})$, where $d$ is the dimension of the feature mapping, $H$ is the planning horizon, and $T$ is the total number of steps. We apply this approach to deep RL, by using Adam optimizer to perform gradient updates. Our approach achieves better or similar results compared with state-of-the-art deep RL algorithms on several challenging exploration tasks from the Atari57 suite.

Policy Gradient Methods in the Presence of Symmetries and State Abstractions

Reinforcement learning on high-dimensional and complex problems relies on abstraction for improved efficiency and generalization. In this paper, we study abstraction in the continuous-control setting, and extend the definition of MDP homomorphisms to the setting of continuous state and action spaces. We derive a policy gradient theorem on the abstract MDP for both stochastic and deterministic policies. Our policy gradient results allow for leveraging approximate symmetries of the environment for policy optimization. Based on these theorems, we propose a family of actor-critic algorithms that are able to learn the policy and the MDP homomorphism map simultaneously, using the lax bisimulation metric. Finally, we introduce a series of environments with continuous symmetries to further demonstrate the ability of our algorithm for action abstraction in the presence of such symmetries. We demonstrate the effectiveness of our method on our environments, as well as on challenging visual control tasks from the DeepMind Control Suite. Our method's ability to utilize MDP homomorphisms for representation learning leads to improved performance, and the visualizations of the latent space clearly demonstrate the structure of the learned abstraction.

MUDiff: Unified Diffusion for Complete Molecule Generation

We present a new model for generating molecular data by combining discrete and continuous diffusion processes. Our model generates a comprehensive representation of molecules, including atom features, 2D discrete molecule structures, and 3D continuous molecule coordinates. The use of diffusion processes allows for capturing the probabilistic nature of molecular processes and the ability to explore the effect of different factors on molecular structures and properties. Additionally, we propose a novel graph transformer architecture to denoise the diffusion process. The transformer is equivariant to Euclidean transformations, allowing it to learn invariant atom and edge representations while preserving the equivariance of atom coordinates. This transformer can be used to learn molecular representations robust to geometric transformations. We evaluate the performance of our model through experiments and comparisons with existing methods, showing its ability to generate more stable and valid molecules with good properties. Our model is a promising approach for designing molecules with desired properties and can be applied to a wide range of tasks in molecular modeling.

When Do Graph Neural Networks Help with Node Classification: Investigating the Homophily Principle on Node Distinguishability

Homophily principle, i.e. nodes with the same labels are more likely to be connected, was believed to be the main reason for the performance superiority of Graph Neural Networks (GNNs) over Neural Networks (NNs) on Node Classification (NC) tasks. Recently, people have developed theoretical results arguing that, even though the homophily principle is broken, the advantage of GNNs can still hold as long as nodes from the same class share similar neighborhood patterns, which questions the validity of homophily. However, this argument only considers intra-class Node Distinguishability (ND) and ignores inter-class ND, which is insufficient to study the effect of homophily. In this paper, we first demonstrate the aforementioned insufficiency with examples and argue that an ideal situation for ND is to have smaller intra-class ND than inter-class ND. To formulate this idea and have a better understanding of homophily, we propose Contextual Stochastic Block Model for Homophily (CSBM-H) and define two metrics, Probabilistic Bayes Error (PBE) and Expected Negative KL-divergence (ENKL), to quantify ND, through which we can also find how intra- and inter-class ND influence ND together. We visualize the results and give detailed analysis. Through experiments, we verified that the superiority of GNNs is indeed closely related to both intra- and inter-class ND regardless of homophily levels, based on which we define Kernel Performance Metric (KPM). KPM is a new non-linear, feature-based metric, which is tested to be more effective than the existing homophily metrics on revealing the advantage and disadvantage of GNNs on synthetic and real-world datasets.

Accelerating exploration and representation learning with offline pre-training

Sequential decision-making agents struggle with long horizon tasks, since solving them requires multi-step reasoning. Most reinforcement learning (RL) algorithms address this challenge by improved credit assignment, introducing memory capability, altering the agent's intrinsic motivation (i.e. exploration) or its worldview (i.e. knowledge representation). Many of these components could be learned from offline data. In this work, we follow the hypothesis that exploration and representation learning can be improved by separately learning two different models from a single offline dataset. We show that learning a state representation using noise-contrastive estimation and a model of auxiliary reward separately from a single collection of human demonstrations can significantly improve the sample efficiency on the challenging NetHack benchmark. We also ablate various components of our experimental setting and highlight crucial insights.

The Stable Entropy Hypothesis and Entropy-Aware Decoding: An Analysis and Algorithm for Robust Natural Language Generation

State-of-the-art language generation models can degenerate when applied to open-ended generation problems such as text completion, story generation, or dialog modeling. This degeneration usually shows up in the form of incoherence, lack of vocabulary diversity, and self-repetition or copying from the context. In this paper, we postulate that ``human-like'' generations usually lie in a narrow and nearly flat entropy band, and violation of these entropy bounds correlates with degenerate behavior. Our experiments show that this stable narrow entropy zone exists across models, tasks, and domains and confirm the hypothesis that violations of this zone correlate with degeneration. We then use this insight to propose an entropy-aware decoding algorithm that respects these entropy bounds resulting in less degenerate, more contextual, and "human-like" language generation in open-ended text generation settings.

Minimal Value-Equivalent Partial Models for Scalable and Robust Planning in Lifelong Reinforcement Learning

Learning models of the environment from pure interaction is often considered an essential component of building lifelong reinforcement learning agents. However, the common practice in model-based reinforcement learning is to learn models that model every aspect of the agent's environment, regardless of whether they are important in coming up with optimal decisions or not. In this paper, we argue that such models are not particularly well-suited for performing scalable and robust planning in lifelong reinforcement learning scenarios and we propose new kinds of models that only model the relevant aspects of the environment, which we call "minimal value-equivalent partial models". After providing a formal definition for these models, we provide theoretical results demonstrating the scalability advantages of performing planning with such models and then perform experiments to empirically illustrate our theoretical results. Then, we provide some useful heuristics on how to learn these kinds of models with deep learning architectures and empirically demonstrate that models learned in such a way can allow for performing planning that is robust to distribution shifts and compounding model errors. Overall, both our theoretical and empirical results suggest that minimal value-equivalent partial models can provide significant benefits to performing scalable and robust planning in lifelong reinforcement learning scenarios.

On the Challenges of using Reinforcement Learning in Precision Drug Dosing: Delay and Prolongedness of Action Effects

Drug dosing is an important application of AI, which can be formulated as a Reinforcement Learning (RL) problem. In this paper, we identify two major challenges of using RL for drug dosing: delayed and prolonged effects of administering medications, which break the Markov assumption of the RL framework. We focus on prolongedness and define PAE-POMDP (Prolonged Action Effect-Partially Observable Markov Decision Process), a subclass of POMDPs in which the Markov assumption does not hold specifically due to prolonged effects of actions. Motivated by the pharmacology literature, we propose a simple and effective approach to converting drug dosing PAE-POMDPs into MDPs, enabling the use of the existing RL algorithms to solve such problems. We validate the proposed approach on a toy task, and a challenging glucose control task, for which we devise a clinically-inspired reward function. Our results demonstrate that: (1) the proposed method to restore the Markov assumption leads to significant improvements over a vanilla baseline; (2) the approach is competitive with recurrent policies which may inherently capture the prolonged effect of actions; (3) it is remarkably more time and memory efficient than the recurrent baseline and hence more suitable for real-time dosing control systems; and (4) it exhibits favorable qualitative behavior in our policy analysis.

Offline Policy Optimization in RL with Variance Regularizaton

Learning policies from fixed offline datasets is a key challenge to scale up reinforcement learning (RL) algorithms towards practical applications. This is often because off-policy RL algorithms suffer from distributional shift, due to mismatch between dataset and the target policy, leading to high variance and over-estimation of value functions. In this work, we propose variance regularization for offline RL algorithms, using stationary distribution corrections. We show that by using Fenchel duality, we can avoid double sampling issues for computing the gradient of the variance regularizer. The proposed algorithm for offline variance regularization (OVAR) can be used to augment any existing offline policy optimization algorithms. We show that the regularizer leads to a lower bound to the offline policy optimization objective, which can help avoid over-estimation errors, and explains the benefits of our approach across a range of continuous control domains when compared to existing state-of-the-art algorithms.