Human-in-the-loop for a Disconnection Aware Retrosynthesis
- Andrea Antonia Byekwaso
- Alain Vaucher
- et al.
- 2022
- ACS Spring 2022
Conference paper
Publications
1650 results for Machine Learning
Identification of enzymatic active sites with unsupervised language modelling
- Loic Kwate Dassi
- Matteo Manica
- et al.
- 2022
- ACS Spring 2022
Conference paperActive 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
PosterThe 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
Short paperComputational Design and Validation of Polymer Membranes with high CO2 Permeability
- Hsianghan Hsu
- Ronaldo Giro
- et al.
- 2022
- APS March Meeting 2022
Conference paperAI-driven predictions of binding trends of SARS-CoV-2 variants from atomistic simulations
- 2022
- APS March Meeting 2022
Conference paperDynamics of Deep Learning: Landscape-dependent Noise, Inverse Einstein Relation, and Flat Minima
- Yuhai Tu
- 2022
- APS March Meeting 2022
Conference paperAI-based analysis of microbial ecological dynamics
- Shangying Wang
- Simone Bianco
- 2022
- APS March Meeting 2022
Conference paperGeneralized Key-Value Memory to Flexibly Adjust Redundancy in Memory-Augmented Networks
- Denis Kleyko
- Kumudu Geethan Karunaratne
- et al.
- 2022
- IEEE TNNLS
PaperPrediction of CO2 Adsorption in Nano-Pores with Graph Neural Networks
- GUOJING CONG
- Anshul Gupta
- et al.
- 2022
- AAAI 2022
Workshop paper