相关论文: RLSynC: Offline-Online Reinforcement Learning for …

Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a…

Retrosynthesis is one of the domains transformed by the rise of generative models, and it is one where the problem of nonsensical or erroneous outputs (hallucinations) is particularly insidious: reliable assessment of synthetic plans is…

Pretraining reinforcement learning (RL) models on offline datasets is a promising way to improve their training efficiency in online tasks, but challenging due to the inherent mismatch in dynamics and behaviors across various tasks. We…

Recent advances in machine learning (ML) have expedited retrosynthesis research by assisting chemists to design experiments more efficiently. However, all ML-based methods consume substantial amounts of paired training data (i.e., chemical…

Reactive synthesis is a technology for the automatic construction of reactive systems from logical specifications. In these lecture notes, we study different algorithms for the reactive synthesis problem of linear-time temporal logic (LTL).…

Reinforcement learning with verifiable rewards (RLVR) has emerged as a promising approach for training reasoning language models (RLMs) by leveraging supervision from verifiers. Although verifier implementation is easier than solution…

Recently, template-based (TB) and template-free (TF) molecule graph learning methods have shown promising results to retrosynthesis. TB methods are more accurate using pre-encoded reaction templates, and TF methods are more scalable by…

Precise robot manipulation is critical for fine-grained applications such as chemical and biological experiments, where even small errors (e.g., reagent spillage) can invalidate an entire task. Existing approaches often rely on…

Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates synthesis prediction as a sequence-to-sequence translation…

Existing web-scale recommendation systems commonly use supervised learning methods that prioritize immediate user feedback. Although reinforcement learning (RL) offers a solution to optimize longer-term goals, such as in-session engagement,…

Retrosynthesis involves determining a sequence of reactions to synthesize complex molecules from simpler precursors. As this poses a challenge in organic chemistry, machine learning has offered solutions, particularly for predicting…

Several recent works have proposed a class of algorithms for the offline reinforcement learning (RL) problem that we will refer to as return-conditioned supervised learning (RCSL). RCSL algorithms learn the distribution of actions…

Template-free retrosynthesis methods treat the task as black-box sequence generation, limiting learning efficiency, while semi-template approaches rely on rigid reaction libraries that constrain generalization. We address this gap with a…

Reinforcement learning (RL) is an area of significant research interest, and safe RL in particular is attracting attention due to its ability to handle safety-driven constraints that are crucial for real-world applications of RL algorithms.…

Offline reinforcement learning (RL) enables learning control policies by utilizing only prior experience, without any online interaction. This can allow robots to acquire generalizable skills from large and diverse datasets, without any…

Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target molecule can often be synthesized with multiple different…

Recent progress has expanded the use of large language models (LLMs) in drug discovery, including synthesis planning. However, objective evaluation of retrosynthesis performance remains limited. Existing benchmarks and metrics typically…

Reinforcement Learning-based Recommender Systems (RLRS) have shown promise across a spectrum of applications, from e-commerce platforms to streaming services. Yet, they grapple with challenges, notably in crafting reward functions and…

Offline-to-online reinforcement learning (RL) improves sample efficiency by leveraging pre-collected datasets prior to online interaction. A key challenge, however, is learning an accurate critic in large state--action spaces with limited…

Offline reinforcement learning (RL) looks at learning how to optimally solve tasks using a fixed dataset of interactions from the environment. Many off-policy algorithms developed for online learning struggle in the offline setting as they…