In spite of the large literature on reinforcement learning (RL) algorithms for partially observable Markov decision processes (POMDPs), a complete theoretical understanding is still lacking. In a partially observable setting, the history of data available to the agent increases over time so most practical algorithms either truncate the history to a finite window or compress it using a recurrent neural network leading to an agent state that is non-Markovian. In this paper, it is shown that in spite of the lack of the Markov property, recurrent Q-learning (RQL) converges in the tabular setting. Moreover, it is shown that the quality of the converged limit depends on the quality of the representation which is quantified in terms of what is known as an approximate information state (AIS). Based on this characterization of the approximation error, a variant of RQL with AIS losses is presented. This variant performs better than a strong baseline for RQL that does not use AIS losses. It is demonstrated that there is a strong correlation between the performance of RQL over time and the loss associated with the AIS representation.

Combinatorial optimization problems require an exhaustive search to find the optimal solution. A convenient approach to solving combinatorial optimization tasks in the form of Mixed Integer Linear Programs is Branch-and-Bound. Branch-and-Bound solver splits a task into two parts dividing the domain of an integer variable, then it solves them recursively, producing a tree of nested sub-tasks. The efficiency of the solver depends on the branchning heuristic used to select a variable for splitting. In the present work, we propose a reinforcement learning method that can efficiently learn the branching heuristic. We view the variable selection task as a tree Markov Decision Process, prove that the Bellman operator adapted for the tree Markov Decision Process is contracting in mean, and propose a modified learning objective for the reinforcement learning agent. Our agent requires less training data and produces smaller trees compared to previous reinforcement learning methods.

Dynamic task assignment involves assigning arriving tasks to a limited number of resources in order to minimize the overall cost of the assignments. To achieve optimal task assignment, it is necessary to model the assignment problem first. While there exist separate formalisms, specifically Markov Decision Processes and (Colored) Petri Nets, to model, execute, and solve different aspects of the problem, there is no integrated modeling technique. To address this gap, this paper proposes Action-Evolution Petri Nets (A-E PN) as a framework for modeling and solving dynamic task assignment problems. A-E PN provides a unified modeling technique that can represent all elements of dynamic task assignment problems. Moreover, A-E PN models are executable, which means they can be used to learn close-to-optimal assignment policies through Reinforcement Learning (RL) without additional modeling effort. To evaluate the framework, we define a taxonomy of archetypical assignment problems. We show for three cases that A-E PN can be used to learn close-to-optimal assignment policies. Our results suggest that A-E PN can be used to model and solve a broad range of dynamic task assignment problems.

Deep reinforcement learning (DRL) requires the collection of interventional data, which is sometimes expensive and even unethical in the real world, such as in the autonomous driving and the medical field. Offline reinforcement learning promises to alleviate this issue by exploiting the vast amount of observational data available in the real world. However, observational data may mislead the learning agent to undesirable outcomes if the behavior policy that generates the data depends on unobserved random variables (i.e., confounders). In this paper, we propose two deconfounding methods in DRL to address this problem. The methods first calculate the importance degree of different samples based on the causal inference technique, and then adjust the impact of different samples on the loss function by reweighting or resampling the offline dataset to ensure its unbiasedness. These deconfounding methods can be flexibly combined with existing model-free DRL algorithms such as soft actor-critic and deep Q-learning, provided that a weak condition can be satisfied by the loss functions of these algorithms. We prove the effectiveness of our deconfounding methods and validate them experimentally.

Reinforcement learning (RL) studies the problem of sequential decision making in an unknown environment by carefully balancing between exploration and exploitation (Sutton and Barto 2018). In the classical setting, it describes how an agent takes actions to maximize expected cumulative rewards in an environment typically modeled by a Markov decision process (MDP, Puterman (2014)). However, optimizing the expected cumulative rewards alone is often not sufficient in many practical applications such as finance, healthcare and robotics. Hence, it may be necessary to take into account of the risk preferences of the agent in the dynamic decision process. Indeed, a rich body of literature has studied risk-sensitive (and safe) RL, incorporating risk measures such as the entropic risk measure and conditional value-at-risk (CVaR) in the decision criterion, see, e.g., Shen et al. (2014), Garcıa and Fernández (2015), Tamar et al. (2016), Chow et al. (2017), Prashanth L and Fu (2018), Fei et al. (2020) and the references therein. In this paper we study risk-sensitive RL for tabular MDPs with unknown transition probabilities in the finite-horizon, episodic setting, where an agent interacts with the MDP in episodes of a fixed length with finite state and action spaces. To incorporate risk sensitivity, we consider a broad and important class of risk measures known as Optimized Certainty Equivalent (OCE, (Ben-Tal and Teboulle 1986, 2007)). The OCE is a (nonlinear) risk function which assigns a random variable X to a real value, and it depends on a concave utility function, see Equation (1) for the definition.

Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not functions of a single molecular structure, but rather determined from the equilibrium distribution of structures. Traditional methods for obtaining these distributions, such as molecular dynamics simulation, are computationally expensive and often intractable. In this paper, we introduce a novel deep learning framework, called Distributional Graphormer (DiG), in an attempt to predict the equilibrium distribution of molecular systems. Inspired by the annealing process in thermodynamics, DiG employs deep neural networks to transform a simple distribution towards the equilibrium distribution, conditioned on a descriptor of a molecular system, such as a chemical graph or a protein sequence. This framework enables efficient generation of diverse conformations and provides estimations of state densities. We demonstrate the performance of DiG on several molecular tasks, including protein conformation sampling, ligand structure sampling, catalyst-adsorbate sampling, and property-guided structure generation. DiG presents a significant advancement in methodology for statistically understanding molecular systems, opening up new research opportunities in molecular science.

Existing approaches for improving generalization in deep reinforcement learning (RL) have mostly focused on representation learning, neglecting RL-specific aspects such as exploration. We hypothesize that the agent's exploration strategy plays a key role in its ability to generalize to new environments. Through a series of experiments in a tabular contextual MDP, we show that exploration is helpful not only for efficiently finding the optimal policy for the training environments but also for acquiring knowledge that helps decision making in unseen environments. Based on these observations, we propose EDE: Exploration via Distributional Ensemble, a method that encourages exploration of states with high epistemic uncertainty through an ensemble of Q-value distributions. Our algorithm is the first value-based approach to achieve state-of-the-art on both Procgen and Crafter, two benchmarks for generalization in RL with high-dimensional observations. The open-sourced implementation can be found at https://github.com/facebookresearch/ede .

Latent variable models are widely used to perform unsupervised segmentation of time series in different context such as robotics, speech recognition, and economics. One of the most widely used latent variable model is the Auto-Regressive Hidden Markov Model (ARHMM), which combines a latent mode governed by a Markov chain dynamics with a linear Auto-Regressive dynamics of the observed state. In this work, we propose two generalizations of the ARHMM. First, we propose a more general AR dynamics in Cartesian space, described as a linear combination of non-linear basis functions. Second, we propose a linear dynamics in unit quaternion space, in order to properly describe orientations. These extensions allow to describe more complex dynamics of the observed state. Although this extension is proposed for the ARHMM, it can be easily extended to other latent variable models with AR dynamics in the observed space, such as Auto-Regressive Hidden semi-Markov Models.

In this paper, our aim is to briefly survey and articulate the logical and philosophical foundations of using (first-order) logic to represent (probabilistic) knowledge in a non-technical fashion. Our motivation is three fold. First, for machine learning researchers unaware of why the research community cares about relational representations, this article can serve as a gentle introduction. Second, for logical experts who are newcomers to the learning area, such an article can help in navigating the differences between finite vs infinite, and subjective probabilities vs random-world semantics. Finally, for researchers from statistical relational learning and neuro-symbolic AI, who are usually embedded in finite worlds with subjective probabilities, appreciating what infinite domains and random-world semantics brings to the table is of utmost theoretical import.

We resolve difficulties in training and sampling from a discrete generative model by learning a smoothed energy function, sampling from the smoothed data manifold with Langevin Markov chain Monte Carlo (MCMC), and projecting back to the true data manifold with one-step denoising. Our Discrete Walk-Jump Sampling formalism combines the maximum likelihood training of an energy-based model and improved sample quality of a score-based model, while simplifying training and sampling by requiring only a single noise level. We evaluate the robustness of our approach on generative modeling of antibody proteins and introduce the distributional conformity score to benchmark protein generative models. By optimizing and sampling from our models for the proposed distributional conformity score, 97-100% of generated samples are successfully expressed and purified and 35% of functional designs show equal or improved binding affinity compared to known functional antibodies on the first attempt in a single round of laboratory experiments. We also report the first demonstration of long-run fast-mixing MCMC chains where diverse antibody protein classes are visited in a single MCMC chain.