Attempting Activity Modulation by Graph-based Small-Molecule Generative Modeling: Analysis on Training and Seed Bias and Implication of AI-driven Drug Discovery
- Seung Gu Kang
- 2022
- ACS Fall 2022
Talk
Publications
14465 results for Physical Sciences
Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII
- Alberto Toffano
- John Russo
- et al.
- 2022
- The Journal of Chemical Physics
PaperQuantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor
- Mario Motta
- Gavin Jones
- et al.
- 2022
- arXiv
PaperChemical space analysis and property prediction for carbon capture amine molecules
- James McDonagh
- Stamatia Zavitsanou
- et al.
- 2022
- ChemRxiv
PaperMechanisms of Quasi van der Waals Epitaxy of Three-Dimensional Metallic Nanoislands on Suspended Two-Dimensional Materials
- Kate Reidy
- Joachim Dahl Thomsen
- et al.
- 2022
- Nano Letters
PaperPlacement of Biological Membrane Patches in a Nanofluidic Gap With Control Over Position and Orientation
- Francesca Ruggeri
- Christian Schwemmer
- et al.
- 2022
- Advanced Materials Interfaces
PaperIncreasing the Spatio-Temporal Resolution of OCO2 GHG Satellite Data
- Ranjini Guruprasad
- Manikandan Padmanaban
- et al.
- 2022
- IGARSS 2022
Conference paperA Comparison of Ensemble and Deep Learning Algorithms to Model Groundwater Levels in a Data-Scarce Aquifer of Southern Africa
- Zaheed Gaffoor
- Kevin Pietersen
- et al.
- 2022
- Hydrology
PaperSelectivity in single-molecule reactions by tip-induced redox chemistry
- Florian Albrecht
- Shadi Fatayer
- et al.
- 2022
- Science
PaperQuantum neural networks force fields generation
- Oriel Kiss
- Francesco Tacchino
- et al.
- 2022
- Machine Learning: Science and Tech.
Paper