Development of Ensemble Models for the Growth of Colloidal Spin-on-Glass Materials
- 2022
- ACS Fall 2022
Publications
1505 results for Machine Learning
Bridging the gap between rule-based expert systems and machine learning in computer-aided retrosynthetic design
- Daniel Probst
- Anastasia Sveshnikova
- et al.
- 2022
- ACS Fall 2022
Augmented disconnection aware retrosynthesis to facilitate user interaction
- Amol Thakkar
- Andrea Antonia Byekwaso
- et al.
- 2022
- ACS Fall 2022
Combining high-quality, humanly curated data with language models: the dawn of on-demand machine learning models for digital chemistry
- Alain Vaucher
- Fiona Shortt de Hernandez
- et al.
- 2022
- ACS Fall 2022
Deep learning assisted Suzuki cross coupling catalyst design
- Oliver Schilter
- Federico Zipoli
- et al.
- 2022
- ACS Fall 2022
Accelerating Material Design with the Generative Toolkit for Scientific Discovery (GT4SD)
- Matteo Manica
- Joris Cadow
- et al.
- 2022
- ACS Fall 2022
Combining physics-based modeling and graph neural networks for drug discovery
- 2022
- ACS Fall 2022
Regression transformer: Concurrent property prediction and conditional molecular generation
- 2022
- ACS Fall 2022
Predicting HLA-peptide complex immunogenicity with molecular dynamics and graph convolutional deep learning
- 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