相关论文: Model-based reinforcement learning for protein bac…

Model-based planning is often thought to be necessary for deep, careful reasoning and generalization in artificial agents. While recent successes of model-based reinforcement learning (MBRL) with deep function approximation have…

Defect dynamics in materials are of central importance to a broad range of technologies from catalysis to energy storage systems to microelectronics. Material functionality depends strongly on the nature and organization of defects, their…

The idea of decision-aware model learning, that models should be accurate where it matters for decision-making, has gained prominence in model-based reinforcement learning. While promising theoretical results have been established, the…

Offline reinforcement learning (RL) is a powerful approach for data-driven decision-making and control. Compared to model-free methods, offline model-based reinforcement learning (MBRL) explicitly learns world models from a static dataset…

The uncertainty of distributed renewable energy brings significant challenges to economic operation of microgrids. Conventional online optimization approaches require a forecast model. However, accurately forecasting the renewable power…

AlphaZero, using a combination of Deep Neural Networks and Monte Carlo Tree Search (MCTS), has successfully trained reinforcement learning agents in a tabula-rasa way. The neural MCTS algorithm has been successful in finding near-optimal…

Model-based Reinforcement Learning (MBRL) allows data-efficient learning which is required in real world applications such as robotics. However, despite the impressive data-efficiency, MBRL does not achieve the final performance of…

Recently, the seminal algorithms AlphaGo and AlphaZero have started a new era in game learning and deep reinforcement learning. While the achievements of AlphaGo and AlphaZero - playing Go and other complex games at super human level - are…

We introduce an approach aimed at enhancing the reasoning capabilities of Large Language Models (LLMs) through an iterative preference learning process inspired by the successful strategy employed by AlphaZero. Our work leverages Monte…

De novo protein structure prediction from amino acid sequence is one of the most challenging problems in computational biology. As one of the extensively explored mathematical models for protein folding, Hydrophobic-Polar (HP) model enables…

The AlphaZero algorithm has been successfully applied in a range of discrete domains, most notably board games. It utilizes a neural network, that learns a value and policy function to guide the exploration in a Monte-Carlo Tree Search.…

We introduce RosettaSearch, an inference-time multi-objective optimization approach for backbone conditioned protein sequence design. We use large language models (LLMs) as a generative optimizer within a search algorithm capable of…

Designing protein sequences of both high fitness and novelty is a challenging task in data-efficient protein engineering. Exploration beyond wild-type neighborhoods often leads to biologically implausible sequences or relies on surrogate…

The AlphaZero framework provides a standard way of combining Monte Carlo planning with prior knowledge provided by a previously trained policy-value neural network. AlphaZero usually assumes that the environment on which the neural network…

Recent works like Tree-of-Thought (ToT) and Reasoning via Planning (RAP) aim to augment the reasoning capabilities of LLMs by using tree-search algorithms to guide multi-step reasoning. These methods rely on prompting a pre-trained model to…

We present protein autoregressive modeling (PAR), the first multi-scale autoregressive framework for protein backbone generation via coarse-to-fine next-scale prediction. Using the hierarchical nature of proteins, PAR generates structures…

Multi-agent reinforcement learning (MARL) algorithms have accomplished remarkable breakthroughs in solving large-scale decision-making tasks. Nonetheless, most existing MARL algorithms are model-free, limiting sample efficiency and…

While deep generative models show promise for learning inverse protein folding directly from data, the lack of publicly available structure-sequence pairings limits their generalization. Previous improvements and data augmentation efforts…

Recent advancements in machine learning (ML) are transforming the field of structural biology. For example, AlphaFold, a groundbreaking neural network for protein structure prediction, has been widely adopted by researchers. The…

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…