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

Directed evolution plays an indispensable role in protein engineering that revises existing protein sequences to attain new or enhanced functions. Accurately predicting the effects of protein variants necessitates an in-depth understanding…

Recently, AlphaZero has achieved landmark results in deep reinforcement learning, by providing a single self-play architecture that learned three different games at super human level. AlphaZero is a large and complicated system with many…

Proteins are complex molecules responsible for different functions in nature. Enhancing the functionality of proteins and cellular fitness can significantly impact various industries. However, protein optimization using computational…

The design of materials structure for optimizing functional properties and potentially, the discovery of novel behaviors is a keystone problem in materials science. In many cases microstructural models underpinning materials functionality…

Generative machine learning models are increasingly being used to design novel proteins for therapeutic and biotechnological applications. However, the current methods mostly focus on the design of proteins with a fixed backbone structure,…

Purpose: A supervised learning framework is proposed to automatically generate MR sequences and corresponding reconstruction based on the target contrast of interest. Combined with a flexible, task-driven cost function this allows for an…

Proteins are the basic building blocks of life. They usually perform functions by folding to a particular structure. Understanding the folding process could help the researchers to understand the functions of proteins and could also help to…

Fast and accurate prediction of optimal crystal structure, topology, and microstructures is important for accelerating the design and discovery of new materials. A challenge lies in the exorbitantly large structural and compositional space…

Retrieval-Augmented Generation (RAG) improves Large Language Model (LLM) performance on knowledge-intensive tasks but depends heavily on initial search query quality. Current methods, often using Reinforcement Learning (RL), typically focus…

Polar codes with large kernels can achieve improved error exponents but are challenging to design with low decoding complexity. This work investigates kernel construction under recursive maximum likelihood decoding (RMLD) using a…

Reinforcement learning (RL) is a branch of machine learning which is employed to solve various sequential decision making problems without proper supervision. Due to the recent advancement of deep learning, the newly proposed Deep-RL…

Data-driven modeling based on Machine Learning (ML) is becoming a central component of protein engineering workflows. This perspective presents the elements necessary to develop effective, reliable, and reproducible ML models, and a set of…

Designing novel proteins with desired functions is crucial in biology and chemistry. However, most existing work focus on protein sequence design, leaving protein sequence and structure co-design underexplored. In this paper, we propose…

A central problem in computational biophysics is protein structure prediction, i.e., finding the optimal folding of a given amino acid sequence. This problem has been studied in a classical abstract model, the HP model, where the protein is…

Designing novel functional proteins remains a slow and expensive process due to a variety of protein engineering challenges; in particular, the number of protein variants that can be experimentally tested in a given assay pales in…

Learning predictive world models is crucial for enhancing the planning capabilities of reinforcement learning (RL) agents. Recently, MuZero-style algorithms, leveraging the value equivalence principle and Monte Carlo Tree Search (MCTS),…

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…

Solving jigsaw puzzles requires to grasp the visual features of a sequence of patches and to explore efficiently a solution space that grows exponentially with the sequence length. Therefore, visual deep reinforcement learning (DRL) should…

Designing mutations to optimize protein thermostability remains challenging due to the complex relationship between sequence variations, structural dynamics, and thermostability, often assessed by \delta\delta G (the change in free energy…

AlphaZero-like Monte Carlo Tree Search systems, originally introduced for two-player games, dynamically balance exploration and exploitation using neural network guidance. This combination makes them also suitable for classical search…