相关论文: Goal directed molecule generation using Monte Carl…

Large language models (LM) based on Transformers allow to generate plausible long texts. In this paper, we explore how this generation can be further controlled at decoding time to satisfy certain constraints (e.g. being non-toxic,…

Non-monotone object rearrangement planning in confined spaces such as cabinets and shelves is a widely occurring but challenging problem in robotics. Both the robot motion and the available regions for object relocation are highly…

Key objectives in conditional molecular generation include ensuring chemical validity, aligning generated molecules with target properties, promoting structural diversity, and enabling efficient sampling for discovery. Recent advances in…

Molecular conformation generation (MCG) is a fundamental and important problem in drug discovery. Many traditional methods have been developed to solve the MCG problem, such as systematic searching, model-building, random searching,…

This paper proposes a novel reinforcement learning (RL) algorithm using improved Monte Carlo tree search (IMCTS) formulation for discrete optimum design of truss structures. IMCTS with multiple root nodes includes update process, the best…

We present an extension of Monte Carlo Tree Search (MCTS) that strongly increases its efficiency for trees with asymmetry and/or loops. Asymmetric termination of search trees introduces a type of uncertainty for which the standard upper…

Monte Carlo Tree Search (MCTS) is a sampling best-first method to search for optimal decisions. The success of MCTS depends heavily on how the MCTS statistical tree is built and the selection policy plays a fundamental role in this. A…

We examine a type of modified Monte Carlo Tree Search (MCTS) for strategising in combinatorial games. The modifications are derived by analysing simplified strategies and simplified versions of the underlying game and then using the results…

Inference-time search algorithms such as Monte-Carlo Tree Search (MCTS) may seem unnecessary when generating natural language text based on state-of-the-art reinforcement learning such as Proximal Policy Optimization (PPO). In this paper,…

This work presents the first study of using the popular Monte Carlo Tree Search (MCTS) method combined with dedicated heuristics for solving the Weighted Vertex Coloring Problem. Starting with the basic MCTS algorithm, we gradually…

Online planning is crucial for high performance in many complex sequential decision-making tasks. Monte Carlo Tree Search (MCTS) employs a principled mechanism for trading off exploration for exploitation for efficient online planning, and…

In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures in such systems is highly challenging due to the…

In many problem settings, most notably in game playing, an agent receives a possibly delayed reward for its actions. Often, those rewards are handcrafted and not naturally given. Even simple terminal-only rewards, like winning equals 1 and…

In many risk-aware and multi-objective reinforcement learning settings, the utility of the user is derived from a single execution of a policy. In these settings, making decisions based on the average future returns is not suitable. For…

Diverse, top-k, and top-quality planning are concerned with the generation of sets of solutions to sequential decision problems. Previously this area has been the domain of classical planners that require a symbolic model of the problem…

The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute. While molecular structures, produced through…

We propose a novel Parallel Monte Carlo tree search with Batched Simulations (PMBS) algorithm for accelerating long-horizon, episodic robotic planning tasks. Monte Carlo tree search (MCTS) is an effective heuristic search algorithm for…

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…

We propose Monte Carlo Permutation Search (MCPS), a general-purpose Monte Carlo Tree Search (MCTS) algorithm that improves upon the GRAVE algorithm. MCPS is relevant when deep reinforcement learning is not an option or when the computing…

Despite recent advances in large language models, open-source models often struggle to consistently perform well on complex reasoning tasks. Existing ensemble methods, whether applied at the token or output levels, fail to address these…