相关论文: Diversity-Aware Reinforcement Learning for de novo…

The size and quality of chemical libraries to the drug discovery pipeline are crucial for developing new drugs or repurposing existing drugs. Existing techniques such as combinatorial organic synthesis and High-Throughput Screening usually…

Deep learning-based approaches for generating novel drug molecules with specific properties have gained a lot of interest in the last few years. Recent studies have demonstrated promising performance for string-based generation of novel…

Generating various strategies for a given task is challenging. However, it has already proven to bring many assets to the main learning process, such as improved behavior exploration. With the growth in the interest of heterogeneity in…

Developing new drugs is laborious and costly, demanding extensive time investment. In this paper, we introduce a de-novo drug design strategy, which harnesses the capabilities of language models to devise targeted drugs for specific…

Fine-tuning foundation models has emerged as a powerful approach for generating objects with specific desired properties. Reinforcement learning (RL) provides an effective framework for this purpose, enabling models to generate outputs that…

Learning about many things can provide numerous benefits to a reinforcement learning system. For example, learning many auxiliary value functions, in addition to optimizing the environmental reward, appears to improve both exploration and…

The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in…

In the last few years, the research activity around reinforcement learning tasks formulated over environments with sparse rewards has been especially notable. Among the numerous approaches proposed to deal with these hard exploration…

Large language models show strong potential for automated code generation, but lack guarantees for correctness, quality, safety, and domain-specific constraints. For instance in robotics, where code generation is increasingly being used for…

Reinforcement learning provides an automated framework for learning behaviors from high-level reward specifications, but in practice the choice of reward function can be crucial for good results -- while in principle the reward only needs…

Reinforcement learning for embodied agents is a challenging problem. The accumulated reward to be optimized is often a very rugged function, and gradient methods are impaired by many local optimizers. We demonstrate, in an experimental…

Reward design is a critical part of the application of reinforcement learning, the performance of which strongly depends on how well the reward signal frames the goal of the designer and how well the signal assesses progress in reaching…

Reinforcement Learning has emerged as a strong alternative to solve optimization tasks efficiently. The use of these algorithms highly depends on the feedback signals provided by the environment in charge of informing about how good (or…

Optimizing techniques for discovering molecular structures with desired properties is crucial in artificial intelligence(AI)-based drug discovery. Combining deep generative models with reinforcement learning has emerged as an effective…

Discovering functional crystalline materials entails navigating an immense combinatorial design space. While recent advances in generative artificial intelligence have enabled the sampling of chemically plausible compositions and…

Despite recent advances, goal-directed generation of structured discrete data remains challenging. For problems such as program synthesis (generating source code) and materials design (generating molecules), finding examples which satisfy…

As machine learning models become more capable, they have exhibited increased potential in solving complex tasks. One of the most promising directions uses deep reinforcement learning to train autonomous agents in computer network defense…

In reinforcement learning (RL), agents continually interact with the environment and use the feedback to refine their behavior. To guide policy optimization, reward models are introduced as proxies of the desired objectives, such that when…

We consider a problem of learning the reward and policy from expert examples under unknown dynamics. Our proposed method builds on the framework of generative adversarial networks and introduces the empowerment-regularized maximum-entropy…

Finding meaningful and accurate dense rewards is a fundamental task in the field of reinforcement learning (RL) that enables agents to explore environments more efficiently. In traditional RL settings, agents learn optimal policies through…