Graph Neural Networks (GNNs) have significantly advanced the field of drug discovery, enhancing the speed and efficiency of molecular identification. However, training these GNNs demands vast amounts of molecular data, which has spurred the emergence of collaborative model-sharing initiatives. These initiatives facilitate the sharing of molecular pre-trained models among organizations without exposing proprietary training data. Despite the benefits, these molecular pre-trained models may still pose privacy risks. For example, malicious adversaries could perform data extraction attack to recover private training data, thereby threatening commercial secrets and collaborative trust.

Curriculum Reinforcement Learning (CRL) is an approach to facilitate the learning process of agents by structuring tasks in a sequence of increasing complexity. Despite its potential, many existing CRL methods struggle to efficiently guide agents toward desired outcomes, particularly in the absence of domain knowledge. This paper introduces DiCuRL (Diffusion Curriculum Reinforcement Learning), a novel method that leverages conditional diffusion models to generate curriculum goals. To estimate how close an agent is to achieving its goal, our method uniquely incorporates a Q-function and a trainable reward function based on Adversarial Intrinsic Motivation within the diffusion model. Furthermore, it promotes exploration through the inherent noising and denoising mechanism present in the diffusion models and is environment-agnostic. This combination allows for the generation of challenging yet achievable goals, enabling agents to learn effectively without relying on domain knowledge. We demonstrate the effectiveness of DiCuRL in three different maze environments and two robotic manipulation tasks simulated in MuJoCo, where it outperforms or matches nine state-of-the-art CRL algorithms from the literature.

In standard reinforcement learning (RL), a learning agent seeks to optimize the overall reward. However, many key aspects of a desired behavior are more naturally expressed as constraints. For instance, the designer may want to limit the use of unsafe actions, increase the diversity of trajectories to enable exploration, or approximate expert trajectories when rewards are sparse. In this paper, we propose an algorithmic scheme that can handle a wide class of constraints in RL tasks, specifically, any constraints that require expected values of some vector measurements (such as the use of an action) to lie in a convex set. This captures previously studied constraints (such as safety and proximity to an expert), but also enables new classes of constraints (such as diversity). Our approach comes with rigorous theoretical guarantees and only relies on the ability to approximately solve standard RL tasks. As a result, it can be easily adapted to work with any model-free or model-based RL algorithm. In our experiments, we show that it matches previous algorithms that enforce safety via constraints, but can also enforce new properties that these algorithms cannot incorporate, such as diversity.

Training offline RL models using visual inputs poses two significant challenges, i.e., the overfitting problem in representation learning and the overestimation bias for expected future rewards. Recent work has attempted to alleviate the overestimation bias by encouraging conservative behaviors. This paper, in contrast, tries to build more flexible constraints for value estimation without impeding the exploration of potential advantages. The key idea is to leverage off-the-shelf RL simulators, which can be easily interacted with in an online manner, as the "test bed" for offline policies. To enable effective online-to-offline knowledge transfer, we introduce CoWorld, a model-based RL approach that mitigates cross-domain discrepancies in state and reward spaces. Experimental results demonstrate the effectiveness of CoWorld, outperforming existing RL approaches by large margins.

We investigate batch policy optimization for cost-sensitive classification and contextual bandits--two related tasks that obviate exploration but require generalizing from observed rewards to action selections in unseen contexts. When rewards are fully observed, we show that the expected reward objective exhibits suboptimal plateaus and exponentially many local optima in the worst case. To overcome the poor landscape, we develop a convex surrogate that is calibrated with respect to entropy regularized expected reward. We then consider the partially observed case, where rewards are recorded for only a subset of actions. Here we generalize the surrogate to partially observed data, and uncover novel objectives for batch contextual bandit training. We find that surrogate objectives remain provably sound in this setting and empirically demonstrate state-of-the-art performance.

Reinforcement learning (RL) demonstrates superior potential over traditional flight control methods for fixed-wing aircraft, particularly under extreme operational conditions. However, the high demand for training samples and the lack of efficient computation in existing simulators hinder its further application. In this paper, we introduce NeuralPlane, the first benchmark platform for large-scale parallel simulations of fixed-wing aircraft. NeuralPlane significantly boosts high-fidelity simulation via GPU-accelerated Flight Dynamics Model (FDM) computation, achieving a single-step simulation time of just 0.2 seconds at a parallel scale of 10

We thank the reviewers for their thoughtful feedback. The applications of online RL in health care are motivated by the increasing "use Our analysis reveals that this is not the case. However, Lem. 1 is concerned with gap between causal quantities R1, R3: We really appreciate the reviewers for the helpful suggestions and references.

This work studies discrete-time discounted Markov decision processes with continuous state and action spaces and addresses the inverse problem of inferring a cost function from observed optimal behavior. We first consider the case in which we have access to the entire expert policy and characterize the set of solutions to the inverse problem by using occupation measures, linear duality, and complementary slackness conditions. To avoid trivial solutions and ill-posedness, we introduce a natural linear normalization constraint.

Imitation learning aims to learn a policy from observing expert demonstrations without access to reward signals from environments. Generative adversarial imitation learning (GAIL) formulates imitation learning as adversarial learning, employing a generator policy learning to imitate expert behaviors and discriminator learning to distinguish the expert demonstrations from agent trajectories. Despite its encouraging results, GAIL training is often brittle and unstable. Inspired by the recent dominance of diffusion models in generative modeling, we propose Diffusion-Reward Adversarial Imitation Learning (DRAIL), which integrates a diffusion model into GAIL, aiming to yield more robust and smoother rewards for policy learning. Specifically, we propose a diffusion discriminative classifier to construct an enhanced discriminator, and design diffusion rewards based on the classifier's output for policy learning. Extensive experiments are conducted in navigation, manipulation, and locomotion, verifying DRAIL's effectiveness compared to prior imitation learning methods. Moreover, additional experimental results demonstrate the generalizability and data efficiency of DRAIL. Visualized learned reward functions of GAIL and DRAIL suggest that DRAIL can produce more robust and smoother rewards.

We explore using natural language instructions as an expressive and compositional representation of complex actions for hierarchical decision making. Rather than directly selecting micro-actions, our agent first generates a plan in natural language, which is then executed by a separate model. We introduce a challenging real-time strategy game environment in which the actions of a large number of units must be coordinated across long time scales. We gather a dataset of 76 thousand pairs of instructions and executions from human play, and train instructor and executor models. Experiments show that models generate intermediate plans in natural langauge significantly outperform models that directly imitate human actions. The compositional structure of language is conducive to learning generalizable action representations.