相关论文: ProteinZero: Self-Improving Protein Generation via…

The advent of highly accurate protein structure prediction methods has fueled an exponential expansion of the protein structure database. Consequently, there is a rising demand for rapid and precise structural homolog search. Traditional…

Proteins are fundamental biological entities that play a key role in life activities. The amino acid sequences of proteins can be folded into stable 3D structures in the real physicochemical world, forming a special kind of…

Reinforcement learning (RL) has emerged as a promising strategy for improving the reasoning capabilities of language models (LMs) in domains such as mathematics and coding. However, most modern RL algorithms were designed to target robotics…

Motivation. Protein design aims to identify sequences compatible with a given protein fold but incompatible to any alternative folds. To select the correct sequences and to guide the search process, a design scoring function is critically…

Online reinforcement learning (RL) is increasingly used for realizing adaptive systems in the presence of design time uncertainty. Online RL facilitates learning from actual operational data and thereby leverages feedback only available at…

Procedural Content Generation via Reinforcement Learning (PCGRL) has been introduced as a means by which controllable designer agents can be trained based only on a set of computable metrics acting as a proxy for the level's quality and key…

Preference-based reinforcement learning (PbRL) provides a powerful paradigm to avoid meticulous reward engineering by learning rewards based on human preferences. However, real-time human feedback is hard to obtain in online tasks. Most…

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein function or structure. Existing approaches usually pretrain protein language models on a large number of unlabeled amino acid…

Reinforcement Learning with Verifiable Rewards (RLVR) has emerged as an effective approach for improving the reasoning abilities of large language models (LLMs). The Group Relative Policy Optimization (GRPO) family has demonstrated strong…

Proteins are inherently multiscale physical systems whose functional properties emerge from coordinated structural organization across multiple spatial resolutions, ranging from atomic interactions to global fold topology. However, existing…

Prior work in multi-objective reinforcement learning typically uses linear reward scalarization with fixed weights, which provably fails to capture non-convex Pareto fronts and thus yields suboptimal results. This limitation becomes…

Reinforcement learning (RL) has recently become the dominant paradigm for strengthening the reasoning abilities of large language models (LLMs). Yet the rule-based reward functions commonly used on mathematical or programming benchmarks…

Offline-to-online reinforcement learning (RL), by combining the benefits of offline pretraining and online finetuning, promises enhanced sample efficiency and policy performance. However, existing methods, effective as they are, suffer from…

Machine learning applied to architecture design presents a promising opportunity with broad applications. Recent deep reinforcement learning (DRL) techniques, in particular, enable efficient exploration in vast design spaces where…

Protein engineering is experiencing a paradigmatic shift through the integration of geometric deep learning into computational design workflows. While traditional strategies, such as rational design and directed evolution, have enabled…

Sequence generative models are transforming protein engineering. However, no principled framework exists for conditioning these models on auxiliary information, such as experimental data, without additional training of a generative model.…

Training tool-augmented LLMs has emerged as a promising approach to enhancing language models' capabilities for complex tasks. The current supervised fine-tuning paradigm relies on constructing extensive domain-specific datasets to train…

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…

Protein Language Models (PLMs), pre-trained on extensive evolutionary data from natural proteins, have emerged as indispensable tools for protein design. While powerful, PLMs often struggle to produce proteins with precisely specified…

Learning from 3D protein structures has gained wide interest in protein modeling and structural bioinformatics. Unfortunately, the number of available structures is orders of magnitude lower than the training data sizes commonly used in…