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
Conference paper
Publications
32 results at ACS Fall 2022
Improvements in accuracy of quantum algorithms without increasing the footprint on the quantum computer
- Julia Rice
- Mario Motta
- et al.
- 2022
- ACS Fall 2022
Conference paperEffect of Partial Charges on the Data-Driven Analytics of CO2 Adsorption Metrics
- Breanndan O'Conchuir
- Binquan Luan
- et al.
- 2022
- ACS Fall 2022
Short paperMolecular Descriptors Accounting for Intramolecular Interactions and Application to Chemical Property Prediction
- Lisa Hamada
- Seiji Takeda
- et al.
- 2022
- ACS Fall 2022
Short paperPredicting HLA-peptide complex immunogenicity with molecular dynamics and graph convolutional deep learning
- 2022
- ACS Fall 2022
Invited talkComparing active site sequence representations for kinase-ligand affinity prediction
- Jannis Born
- Tien Huynh
- et al.
- 2022
- ACS Fall 2022
Invited talkQuantum computing software design: Interfacing classical codes
- 2022
- ACS Fall 2022
TalkCASTELO — a combined machine learning and molecular modeling for drug discovery and protein-protein interaction optimization
- 2022
- ACS Fall 2022
TalkAttempting 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
TalkIdentification of enzymatic active sites with unsupervised language modelling
- Loic Kwate Dassi
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
Talk