Growing strings in a chemical reaction space for searching retrosynthesis pathways
- Federico Zipoli
- Carlo Baldassari
- et al.
- 2024
- npj Computational Materials
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14 results for Jannis Born
Artificial intelligence driven design of catalysts and materials for ring opening polymerization using a domain-specific language
- Nathaniel H. Park
- Matteo Manica
- et al.
- 2023
- Nature Communications
Accelerating material design with the generative toolkit for scientific discovery
- Matteo Manica
- Jannis Born
- et al.
- 2023
- npj Computational Materials
Regression Transformer enables concurrent sequence regression and generation for molecular language modelling
- Jannis Born
- Matteo Manica
- 2023
- Nature Machine Intelligence
A Fully Differentiable Set Autoencoder
- Nikita Janakarajan
- Jannis Born
- et al.
- 2022
- KDD 2022
Overcoming limitations in current measures of drug response may enable AI-driven precision oncology
- Katja Ovchinnikova
- Jannis Born
- et al.
- 2024
- npj Precision Oncology
On the Choice of Active Site Sequences for Kinase-Ligand Affinity Prediction
- Jannis Born
- Yoel Shoshan
- et al.
- 2022
- J. Chem. Inf. Model.
Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model
- Jannis Born
- Tien Huynh
- et al.
- 2021
- J. Chem. Inf. Model.
PaccMannRL: De novo generation of hit-like anticancer molecules from transcriptomic data via reinforcement learning
- Jannis Born
- Matteo Manica
- et al.
- 2021
- iScience
Data-driven molecular design for discovery and synthesis of novel ligands: A case study on SARS-CoV-2
- Jannis Born
- Matteo Manica
- et al.
- 2021
- Machine Learning: Science and Tech.