Topology-driven pre-training for robust molecular property prediction models
- Aldo Guzmán-Sáenz
- Sanjoy Dey
- et al.
- 2023
- ACS Fall 2023
Talk
Publications
28 results for Joseph Morrone
Graph-based 3D Generative Small-Molecule Modeling Targeting for Multi Proteins with Enhanced Binding Compatibility
- Seung Gu Kang
- Jeff Weber
- et al.
- 2023
- ACS Fall 2023
TalkTowards quantum-enabled cell-centric therapeutics
- Saugata Basu
- Jannis Born
- et al.
- 2023
- arXiv
PaperRoughness of Molecular Property Landscapes and Its Impact on Modellability
- Matteo Aldeghi
- David E. Graff
- et al.
- 2022
- J. Chem. Inf. Model.
PaperCombining physics-based modeling and graph neural networks for drug discovery
- 2022
- ACS Fall 2022
Conference paperSelf-Focusing Virtual Screening with Active Design Space Pruning
- David E. Graff
- Matteo Aldeghi
- et al.
- 2022
- J. Chem. Inf. Model.
PaperIn-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
- Seung Gu Kang
- Jeff Weber
- et al.
- 2022
- arXiv
PaperAnalysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule Generation
- Seung-Gu Kang
- Joseph A. Morrone
- et al.
- 2022
- J. Chem. Inf. Model.
PaperSimplified, interpretable graph convolutional neural networks for small molecule activity prediction
- 2021
- J. Comput. Aided Mol. Des.
PaperCombining docking pose rank and structure with deep learning improves protein−ligand binding mode prediction over a baseline docking approach
- 2020
- J. Chem. Inf. Model.
Paper