Publications

32 results at ACS Fall 2022

Regression transformer: Concurrent property prediction and conditional molecular generation
- - Jannis Born
  - Matteo Manica
- 2022
- ACS Fall 2022
Quantum computing study of industrially relevant problems: Reactions on surfaces
- - Tanvi Gujarati
  - Mario Motta
  - et al.
- 2022
- ACS Fall 2022
Effect of Partial Charges on the Data-Driven Analytics of CO2 Adsorption Metrics
- - Breanndan O'Conchuir
  - Binquan Luan
  - et al.
- 2022
- ACS Fall 2022
Molecular Descriptors Accounting for Intramolecular Interactions and Application to Chemical Property Prediction
- - Lisa Hamada
  - Seiji Takeda
  - et al.
- 2022
- ACS Fall 2022
Predicting HLA-peptide complex immunogenicity with molecular dynamics and graph convolutional deep learning
- - Jeff Weber
- 2022
- ACS Fall 2022
Comparing active site sequence representations for kinase-ligand affinity prediction
- - Jannis Born
  - Tien Huynh
  - et al.
- 2022
- ACS Fall 2022
Quantum computing software design: Interfacing classical codes
- - Max Rossmannek
  - Ivano Tavernelli
  - et al.
- 2022
- ACS Fall 2022
CASTELO — a combined machine learning and molecular modeling for drug discovery and protein-protein interaction optimization
- - Leili Zhang
- 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
Identification of enzymatic active sites with unsupervised language modelling
- - Loic Kwate Dassi
  - Matteo Manica
  - et al.
- 2022
- ACS Fall 2022