Publications

14 results at 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.
Formulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance
- - Vidushi Sharma
  - Maxwell Giammona
  - et al.
- 2023
- 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.
On the Choice of Active Site Sequences for Kinase-Ligand Affinity Prediction
- - Jannis Born
  - Yoel Shoshan
  - 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.
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.
Structure-Function Analysis of Resistance to Bamlanivimab by SARS-CoV-2 Variants Kappa, Delta, and Lambda
- - Shufeng Liu
  - Tien Huynh
  - et al.
- 2021
- J. Chem. Inf. Model.