NeurIPS 2023 Papers

*De novo* drug design is a pivotal issue in pharmacology and a new area of focus in AI for science research. A central challenge in this field is to generate molecules with specific properties while also producing a wide range of diverse candidates. Although advanced technologies such as transformer models and reinforcement learning have been applied in drug design, their potential has not been fully realized. Therefore, we propose MolRL-MGPT, a reinforcement learning algorithm with multiple GPT agents for drug molecular generation. To promote molecular diversity, we encourage the agents to collaborate in searching for desirable molecules in diverse directions. Our algorithm has shown promising results on the GuacaMol benchmark and exhibits efficacy in designing inhibitors against SARS-CoV-2 protein targets. The codes are available at: https://github.com/HXYfighter/MolRL-MGPT.

Goal-conditioned reinforcement learning (RL) is a powerful approach for learning general-purpose skills by reaching diverse goals. However, it has limitations when it comes to task-conditioned policies, where goals are specified by temporally extended instructions written in the Linear Temporal Logic (LTL) formal language. Existing approaches for finding LTL-satisfying policies rely on sampling a large set of LTL instructions during training to adapt to unseen tasks at inference time. However, these approaches do not guarantee generalization to out-of-distribution LTL objectives, which may have increased complexity. In this paper, we propose a novel approach to address this challenge. We show that simple goal-conditioned RL agents can be instructed to follow arbitrary LTL specifications without additional training over the LTL task space. Unlike existing approaches that focus on LTL specifications expressible as regular expressions, our technique is unrestricted and generalizes to $\omega$-regular expressions. Experiment results demonstrate the effectiveness of our approach in adapting goal-conditioned RL agents to satisfy complex temporal logic task specifications zero-shot.

Monte Carlo Tree Search (MCTS) algorithms such as AlphaGo and MuZero have achieved superhuman performance in many challenging tasks. However, the computational complexity of MCTS-based algorithms is influenced by the size of the search space. To address this issue, we propose a novel probability tree state abstraction (PTSA) algorithm to improve the search efficiency of MCTS. A general tree state abstraction with path transitivity is defined. In addition, the probability tree state abstraction is proposed for fewer mistakes during the aggregation step. Furthermore, the theoretical guarantees of the transitivity and aggregation error bound are justified. To evaluate the effectiveness of the PTSA algorithm, we integrate it with state-of-the-art MCTS-based algorithms, such as Sampled MuZero and Gumbel MuZero. Experimental results on different tasks demonstrate that our method can accelerate the training process of state-of-the-art algorithms with 10%-45% search space reduction.

The dramatic growth of global e-commerce has led to a surge in demand for efficient and cost-effective order fulfillment which can increase customers' service levels and sellers' competitiveness. However, managing order fulfillment is challenging due to a series of interdependent online sequential decision-making problems. To clear this hurdle, rather than solving the problems separately as attempted in some recent researches, this paper proposes a method based on multi-agent reinforcement learning to integratively solve the series of interconnected problems, encompassing order handling, packing and pickup, storage, order consolidation, and last-mile delivery. In particular, we model the integrated problem as a Markov game, wherein a team of agents learns a joint policy via interacting with a simulated environment. Since no simulated environment supporting the complete order fulfillment problem exists, we devise Order Fulfillment COoperative mUlti-agent Reinforcement learning Scalable Environment (OFCOURSE) in the OpenAI Gym style, which allows reproduction and re-utilization to build customized applications. By constructing the fulfillment system in OFCOURSE, we optimize a joint policy that solves the integrated problem, facilitating sequential order-wise operations across all fulfillment units and minimizing the total cost of fulfilling all orders within the promised time. With OFCOURSE, we also demonstrate that the joint policy learned by multi-agent reinforcement learning outperforms the combination of locally optimal policies. The source code of OFCOURSE is available at: https://github.com/GitYiheng/ofcourse.

Reward shaping is an effective technique for integrating domain knowledge into reinforcement learning (RL). However, traditional approaches like potential-based reward shaping totally rely on manually designing shaping reward functions, which significantly restricts exploration efficiency and introduces human cognitive biases. While a number of RL methods have been proposed to boost exploration by designing an intrinsic reward signal as exploration bonus. Nevertheless, these methods heavily rely on the count-based episodic term in their exploration bonus which falls short in scalability. To address these limitations, we propose a general end-to-end potential-based exploration bonus for deep RL via potentials of state discrepancy, which motivates the agent to discover novel states and provides them with denser rewards without manual intervention. Specifically, we measure the novelty of adjacent states by calculating their distance using the bisimulation metric-based potential function, which enhances agent's exploration and ensures policy invariance. In addition, we offer a theoretical guarantee on our inverse dynamic bisimulation metric, bounding the value difference and ensuring that the agent explores states with higher TD error, thus significantly improving training efficiency. The proposed approach is named \textbf{LIBERTY} (exp\textbf{L}oration v\textbf{I}a \textbf{B}isimulation m\textbf{E}t\textbf{R}ic-based s\textbf{T}ate discrepanc\textbf{Y}) which is comprehensively evaluated on the MuJoCo and the Arcade Learning Environments. Extensive experiments have verified the superiority and scalability of our algorithm compared with other competitive methods.