Publications

3493 results for Materials Discovery

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
Signatures of sluggish dynamics and local structural ordering during ice nucleation
- - Fausto Martelli
  - Jeremy Palmer
- 2022
- The Journal of Chemical Physics
3 + 3 makes the ring
- - Diego Peña
  - Leo Gross
- 2022
- Nat. Synth.
Simulating supercritical carbon dioxide flow and trapping in microscopic rock pore networks
- - Mathias Steiner
  - Jaione Tirapu Azpiroz
  - et al.
- 2022
- APS March Meeting 2022
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
Current state of Embedding techniques for Quantum Computing
- - Barbara Jones
- 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
Single-mode emission from a topological lattice with distributed gain and dielectric medium
- - M. Scherrer
  - Seonyeong Kim
  - et al.
- 2022
- OFC 2022
Prediction of CO2 Adsorption in Nano-Pores with Graph Neural Networks
- - GUOJING CONG
  - Anshul Gupta
  - et al.
- 2022
- AAAI 2022
Advanced optical on-chip analysis of fluid flow for applications in carbon dioxide trapping
- - Jaione Tirapu-Azpiroz
  - Matheus Esteves Ferreira
  - et al.
- 2022
- SPIE BiOS 2022