Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model
- Jannis Born
- Tien Huynh
- et al.
- 2022
- ACS Spring 2022
Publications
1505 results for Machine Learning
The role of partial charges in data-driven analytics of gas adsorption simulations
- Binquan Luan
- Rodrigo Neumann Barros Ferreira
- et al.
- 2022
- APS March Meeting 2022
Computational Design and Validation of Polymer Membranes with high CO2 Permeability
- Hsianghan Hsu
- Ronaldo Giro
- et al.
- 2022
- APS March Meeting 2022
AI-driven predictions of binding trends of SARS-CoV-2 variants from atomistic simulations
- 2022
- APS March Meeting 2022
Dynamics of Deep Learning: Landscape-dependent Noise, Inverse Einstein Relation, and Flat Minima
- Yuhai Tu
- 2022
- APS March Meeting 2022
AI-based analysis of microbial ecological dynamics
- Shangying Wang
- Simone Bianco
- 2022
- APS March Meeting 2022
Generalized Key-Value Memory to Flexibly Adjust Redundancy in Memory-Augmented Networks
- Denis Kleyko
- Kumudu Geethan Karunaratne
- et al.
- 2022
- IEEE TNNLS
Prediction of CO2 Adsorption in Nano-Pores with Graph Neural Networks
- GUOJING CONG
- Anshul Gupta
- et al.
- 2022
- AAAI 2022
Combining explainable machine learning, demographic and multi-omic data to inform precision medicine strategies for inflammatory bowel disease
- 2022
- PLoS ONE
Practical Perfusion Quantification in Multispectral Endoscopic Video: Using the Minutes after ICG Administration to Assess Tissue Pathology
- Jonathan Epperlein
- Mykhaylo Zayats
- et al.
- 2021
- AMIA Annual Symposium 2021