Jie Xia

Deep reinforcement learning-driven discovery of a MsbA-targeted small-molecule antibiotic for the treatment of Acinetobacter baumannii infection

This study uses AI-driven drug design to discover a new MsbA-targeted antibiotic, Y-11, effective against carbapenem-resistant Acinetobacter baumannii with reduced toxicity and resistance.

Geometry-based BERT: an experimentally validated deep learning model for molecular property prediction in drug discovery

This paper introduces GEO-BERT, a deep learning model for molecular property prediction, validated through benchmarking and prospective studies on DYRK1A inhibitors.

Scaling Molecular Representation Learning with Hierarchical Mixture-of-Experts

This paper introduces H-MoE, a hierarchical MoE model for molecular representation learning that improves generalization by incorporating scaffold-level routing and curriculum learning.

The state-of-the-art machine learning model for Plasma Protein Binding Prediction: computational modeling with OCHEM and experimental validation

This paper develops a machine learning model for plasma protein binding prediction with high accuracy and interpretability, validated on diverse compounds.

Discovery of novel 1,4-dicarbonylthiosemicarbazides as DNA gyrase inhibitors for the treatment of MRSA infection

The paper discovers a new class of DNA gyrase inhibitors, 1,4-dicarbonylthiosemicarbazides, with potent activity against MRSA through design, synthesis, and biological evaluation.

Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening

The paper introduces a new benchmark, MUBDsyn, for virtual screening that uses deep reinforcement learning to control biases, showing improved performance over existing benchmarks.

AutoMolDesigner for Antibiotic Discovery: An AI-based Open-source Software for Automated Design of Small-molecule Antibiotics

AutoMolDesigner is an open-source AI tool for automated small-molecule antibiotic design, combining generative deep learning and automated machine learning for efficient antibiotic discovery.