A system for understanding molecular formula patterns for non-stoichiometric, variable inorganic compounds
- Tom Griffin
- Kristin Schmidt
- 2022
- ACS Fall 2022
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32 results at ACS Fall 2022
Predicting HLA-peptide complex immunogenicity with molecular dynamics and graph convolutional deep learning
- 2022
- ACS Fall 2022
Comparing active site sequence representations for kinase-ligand affinity prediction
- Jannis Born
- Tien Huynh
- et al.
- 2022
- ACS Fall 2022
Development of Ensemble Models for the Growth of Colloidal Spin-on-Glass Materials
- Tim Erdmann
- Sarath Swaminathan
- et al.
- 2022
- ACS Fall 2022
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
CASTELO — a combined machine learning and molecular modeling for drug discovery and protein-protein interaction optimization
- 2022
- ACS Fall 2022
Quantum computing software design: Interfacing classical codes
- 2022
- ACS Fall 2022
Identification of enzymatic active sites with unsupervised language modelling
- Loic Kwate Dassi
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
Large scale density estimation with polynomial expansions and Johnson-Lindenstrauss transformations
- Aleksandros Sobczyk
- Teodoro Laino
- et al.
- 2022
- ACS Fall 2022
Guiding multistep retrosynthesis planning with continuous pathway representations
- Jannis Born
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022