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

Recent progress in large language models (LLMs) has boosted mathematical reasoning, yet geometry remains challenging where auxiliary construction is often essential. Prior methods either underperform or depend on very large models (e.g.,…

Directed evolution of proteins has been the most effective method for protein engineering. However, a new paradigm is emerging, fusing the library generation and screening approaches of traditional directed evolution with computation…

This paper proposes, implements, and evaluates a reinforcement learning (RL)-based computational framework for automatic mesh generation. Mesh generation plays a fundamental role in numerical simulations in the area of computer aided design…

Rising costs in recent years of developing new drugs and treatments have led to extensive research in optimization techniques in biomolecular design. Currently, the most widely used approach in biomolecular design is directed evolution,…

Protein engineering is important for biomedical applications, but conventional approaches are often inefficient and resource-intensive. While deep learning (DL) models have shown promise, their training or implementation into protein…

Recent years have witnessed significant progress in reinforcement learning, especially with Zero-like paradigms, which have greatly boosted the generalization and reasoning abilities of large-scale language models. Nevertheless, existing…

Learned indices have been proposed to replace classic index structures like B-Tree with machine learning (ML) models. They require to replace both the indices and query processing algorithms currently deployed by the databases, and such a…

We present a case for the use of Reinforcement Learning (RL) for the design of physics instrument as an alternative to gradient-based instrument-optimization methods. It's applicability is demonstrated using two empirical studies. One is…

Tactical decision making for autonomous driving is challenging due to the diversity of environments, the uncertainty in the sensor information, and the complex interaction with other road users. This paper introduces a general framework for…

Modern healthcare often utilises radiographic images alongside textual reports for diagnostics, encouraging the use of Vision-Language Self-Supervised Learning (VL-SSL) with large pre-trained models to learn versatile medical vision…

Inverse protein folding, the process of designing sequences that fold into a specific 3D structure, is crucial in bio-engineering and drug discovery. Traditional methods rely on experimentally resolved structures, but these cover only a…

Feature selection in high-dimensional genomic data ($d \gg n$) demands methods that are simultaneously accurate, sparse, and stable. Existing approaches either require manual threshold specification (mRMR, stability selection), produce…

Proteins are the fundamental macromolecules that play diverse and crucial roles in all living matter and have tremendous implications in healthcare, manufacturing, and biotechnology. Their functions are largely determined by the sequences…

Reinforcement learning (RL) is gaining attention by more and more researchers in quantitative finance as the agent-environment interaction framework is aligned with decision making process in many business problems. Most of the current…

Reinforcement Learning (RL) algorithms suffer from the dependency on accurately engineered reward functions to properly guide the learning agents to do the required tasks. Preference-based reinforcement learning (PbRL) addresses that by…

In recent years, deep learning techniques have made significant strides in molecular generation for specific targets, driving advancements in drug discovery. However, existing molecular generation methods present significant limitations:…

Recent advancements in machine learning techniques for protein folding motivate better results in its inverse problem -- protein design. In this work we introduce a new graph mimetic neural network, MimNet, and show that it is possible to…

Reinforcement Learning (RL) offers promising solutions for control tasks in industrial cyber-physical systems (ICPSs), yet its real-world adoption remains limited. This paper demonstrates how seemingly small but well-designed modifications…

Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…

Quantum machine learning models use encoding circuits to map data into a quantum Hilbert space. While it is well known that the architecture of these circuits significantly influences core properties of the resulting model, they are often…