Formulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance
- 2023
- J. Chem. Inf. Model.
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14 results at J. Chem. Inf. Model.
On the Choice of Active Site Sequences for Kinase-Ligand Affinity Prediction
- Jannis Born
- Yoel Shoshan
- et al.
- 2022
- J. Chem. Inf. Model.
Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model
- Jannis Born
- Tien Huynh
- et al.
- 2021
- J. Chem. Inf. Model.
Combining docking pose rank and structure with deep learning improves protein−ligand binding mode prediction over a baseline docking approach
- 2020
- J. Chem. Inf. Model.
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units
- Hatem Helal
- Jesun Firoz
- et al.
- 2024
- J. Chem. Inf. Model.
Augmenting Polymer Datasets by Iterative Rearrangement
- Stanley Lo
- Martin Seifrid
- et al.
- 2023
- J. Chem. Inf. Model.
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening
- Jack Scantlebury
- Lucy Vost
- et al.
- 2023
- J. Chem. Inf. Model.
Roughness of Molecular Property Landscapes and Its Impact on Modellability
- Matteo Aldeghi
- David E. Graff
- et al.
- 2022
- J. Chem. Inf. Model.
Self-Focusing Virtual Screening with Active Design Space Pruning
- David E. Graff
- Matteo Aldeghi
- et al.
- 2022
- J. Chem. Inf. Model.
Analysis 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.