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.

The proximal policy optimization (PPO) algorithm stands as one of the most prosperous methods in the field of reinforcement learning (RL). Despite its success, the theoretical understanding of PPO remains deficient. Specifically, it is unclear whether PPO or its optimistic variants can effectively solve linear Markov decision processes (MDPs), which are arguably the simplest models in RL with function approximation. To bridge this gap, we propose an optimistic variant of PPO for episodic adversarial linear MDPs with full-information feedback, and establish a $\tilde{\mathcal{O}}(d^{3/4}H^2K^{3/4})$ regret for it. Here $d$ is the ambient dimension of linear MDPs, $H$ is the length of each episode, and $K$ is the number of episodes. Compared with existing policy-based algorithms, we achieve the state-of-the-art regret bound in both stochastic linear MDPs and adversarial linear MDPs with full information. Additionally, our algorithm design features a novel multi-batched updating mechanism and the theoretical analysis utilizes a new covering number argument of value and policy classes, which might be of independent interest.

Compositional reinforcement learning is a promising approach for training policies to perform complex long-horizon tasks. Typically, a high-level task is decomposed into a sequence of subtasks and a separate policy is trained to perform each subtask. In this paper, we focus on the problem of training subtask policies in a way that they can be used to perform any task; here, a task is given by a sequence of subtasks. We aim to maximize the worst-case performance over all tasks as opposed to the average-case performance. We formulate the problem as a two agent zero-sum game in which the adversary picks the sequence of subtasks. We propose two RL algorithms to solve this game: one is an adaptation of existing multi-agent RL algorithms to our setting and the other is an asynchronous version which enables parallel training of subtask policies. We evaluate our approach on two multi-task environments with continuous states and actions and demonstrate that our algorithms outperform state-of-the-art baselines.

Policy gradient algorithms have been widely applied to Markov decision processes and reinforcement learning problems in recent years. Regularization with various entropy functions is often used to encourage exploration and improve stability. This paper proposes an approximate Newton method for the policy gradient algorithm with entropy regularization. In the case of Shannon entropy, the resulting algorithm reproduces the natural policy gradient algorithm. For other entropy functions, this method results in brand-new policy gradient algorithms. We prove that all these algorithms enjoy Newton-type quadratic convergence and that the corresponding gradient flow converges globally to the optimal solution. We use synthetic and industrial-scale examples to demonstrate that the proposed approximate Newton method typically converges in single-digit iterations, often orders of magnitude faster than other state-of-the-art algorithms.

Recent works have applied the Proximal Policy Optimization (PPO) to the multi-agent cooperative tasks, such as Independent PPO (IPPO); and vanilla Multi-agent PPO (MAPPO) which has a centralized value function. However, previous literature shows that MAPPO may not perform as well as Independent PPO (IPPO) and the Fine-tuned QMIX on Starcraft Multi-Agent Challenge (SMAC). MAPPO-Feature-Pruned (MAPPO-FP) improves the performance of MAPPO by the carefully designed agent-specific features, which may be not friendly to algorithmic utility. By contrast, we find that MAPPO may face the problem of \textit{The Policies Overfitting in Multi-agent Cooperation(POMAC)}, as they learn policies by the sampled advantage values. Then POMAC may lead to updating the multi-agent policies in a suboptimal direction and prevent the agents from exploring better trajectories. In this paper, to mitigate the multi-agent policies overfitting, we propose a novel policy regularization method, which disturbs the advantage values via random Gaussian noise. The experimental results show that our method outperforms the Fine-tuned QMIX, MAPPO-FP, and achieves SOTA on SMAC without agent-specific features. We open-source the code at \url{https://github.com/hijkzzz/noisy-mappo}.