From predicting to decision making: Reinforcement learning in biomedicine
X Liu, J Zhang, Z Hou, YI Yang… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
Reinforcement learning (RL) is one important branch of artificial intelligence (AI), which
intuitively imitates the learning style of human beings. It is commonly derived from solving …
intuitively imitates the learning style of human beings. It is commonly derived from solving …
Progress in the Application of Artificial Intelligence in Molecular Generation Models based on Protein Structure
C Xu, L Zheng, Q Fan, Y Liu, C Zeng, X Ning… - European Journal of …, 2024 - Elsevier
The molecular generation models based on protein structures represent a cutting-edge
research direction in artificial intelligence-assisted drug discovery. This article aims to …
research direction in artificial intelligence-assisted drug discovery. This article aims to …
3DSMILES-GPT: 3D molecular pocket-based generation with token-only large language model
The generation of three-dimensional (3D) molecules based on target structures represents a
cutting-edge challenge in drug discovery. Many existing approaches often produce …
cutting-edge challenge in drug discovery. Many existing approaches often produce …
[HTML][HTML] Drug discovery and development in the era of artificial intelligence: From machine learning to large language models
Abstract Drug Research and Development (R&D) is a complex and difficult process, and
current drug R&D faces the challenges of long time span, high investment, and high failure …
current drug R&D faces the challenges of long time span, high investment, and high failure …
What Ails Generative Structure-based Drug Design: Too Little or Too Much Expressivity?
Several generative models with elaborate training and sampling procedures have been
proposed recently to accelerate structure-based drug design (SBDD); however …
proposed recently to accelerate structure-based drug design (SBDD); however …
TADF-GEN: An Iterative and Self-improving Method with Long-term Memory and Dynamic Similarity Weight for Generating Thermally Activated Delayed Fluorescence …
Thermally Activated Delayed Fluorescence (TADF) molecules are expected to be used in
emitting layer materials for the next generation of organic light-emitting diodes (OLEDs) in …
emitting layer materials for the next generation of organic light-emitting diodes (OLEDs) in …
3D Molecular Pocket-based Generation with Token-only Large Language Model
Designing innovative molecular structures tailored to specific protein targets represents a
fundamental challenge in drug discovery. Most existing approaches based on graph neural …
fundamental challenge in drug discovery. Most existing approaches based on graph neural …