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

Drug discovery aims to find novel compounds with specified chemical property profiles. In terms of generative modeling, the goal is to learn to sample molecules in the intersection of multiple property constraints. This task becomes…

Generative models in molecular design tend to be richly parameterized, data-hungry neural models, as they must create complex structured objects as outputs. Estimating such models from data may be challenging due to the lack of sufficient…

We introduce MCTS-RAG, a novel approach that enhances the reasoning capabilities of small language models on knowledge-intensive tasks by leveraging retrieval-augmented generation (RAG) to provide relevant context and Monte Carlo Tree…

Despite its groundbreaking success in Go and computer games, Monte Carlo Tree Search (MCTS) is computationally expensive as it requires a substantial number of rollouts to construct the search tree, which calls for effective…

De novo molecule generation can suffer from data inefficiency; requiring large amounts of training data or many sampled data points to conduct objective optimization. The latter is a particular disadvantage when combining deep generative…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

We propose a novel molecular fingerprint-based variational autoencoder applied for molecular generation on real-world drug molecules. We define more suitable and pharma-relevant baseline metrics and tests, focusing on the generation of…

The scarcity of molecules with desirable properties (i.e., `positive' molecules) is an inherent bottleneck for generative molecule design. To sidestep such obstacle, here we propose molecular task arithmetic: training a model on diverse and…

This work investigates the Monte Carlo Tree Search (MCTS) method combined with dedicated heuristics for solving the Weighted Vertex Coloring Problem. In addition to the basic MCTS algorithm, we study several MCTS variants where the…

We seek to automate the design of molecules based on specific chemical properties. In computational terms, this task involves continuous embedding and generation of molecular graphs. Our primary contribution is the direct realization of…

The combination of Monte-Carlo Tree Search (MCTS) and deep reinforcement learning is state-of-the-art in two-player perfect-information games. In this paper, we describe a search algorithm that uses a variant of MCTS which we enhanced by 1)…

To reduce global carbon emissions and limit climate change, controlling energy consumption in buildings is an important piece of the puzzle. Here, we specifically focus on using a demand response (DR) algorithm to limit the energy…

The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early-stage drug discovery is de novo…

The Research & Development (R&D) phase of drug development is a lengthy and costly process. To revolutionize this process, we introduce our new concept QMLS to shorten the whole R&D phase to three to six months and decrease the cost to…

We consider Monte-Carlo Tree Search (MCTS) applied to Markov Decision Processes (MDPs) and Partially Observable MDPs (POMDPs), and the well-known Upper Confidence bound for Trees (UCT) algorithm. In UCT, a tree with nodes (states) and edges…

Online planning in continuous state, action, and observation spaces remains challenging for autonomous systems. While Monte Carlo Tree Search (MCTS) scales effectively via sampling, most continuous (PO)MDP solvers do not exploit…

The goal of protein design is to generate amino acid sequences that fold into functional structures with desired properties. Prior methods combining autoregressive language models with Monte Carlo Tree Search (MCTS) struggle with long-range…

This paper introduces the Constrained Monte Carlo Tree Search (CMCTS) framework to enhance the mathematical reasoning capabilities of Large Language Models (LLM). By incorporating a constrained action space, Process Reward Model (PRM), and…

Recent advancements in Large Language Models (LLMs) have successfully employed search-based strategies to enhance code generation. However, existing methods typically rely on static, sparse public test cases for verification, leading to…

The Job Shop Scheduling Problem (JSSP) is a well-known optimization problem in manufacturing, where the goal is to determine the optimal sequence of jobs across different machines to minimize a given objective. In this work, we focus on…