On the automation of de-novo molecular design and chemical synthesis planning: A case study on SARS-CoV-2
- Jannis Born
- Matteo Manica
- et al.
- 2021
- ACS Fall 2021
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23 results for Maria Rodriguez Martinez
Is Attention Interpretation? A Quantitative Assessment On Sets
- Jonathan Haab
- Nicolas Deutschmann
- et al.
- 2022
- NeurIPS 2022
Pre-training Protein Language Models with Label-Agnostic Binding Pairs Enhances Performance in Downstream Tasks
- Modestas Filipavicius
- Matteo Manica
- et al.
- 2020
- NeurIPS 2020
PaccMannRL on SARS-CoV-2: Designing antiviral candidates with conditional generative models
- Jannis Born
- Matteo Manica
- et al.
- 2020
- ICML 2020
edGNN: A simple and powerful GNN for directed labeled graphs
- Guillaume Jaume
- An-Phi Nguyen
- et al.
- 2019
- ICLR 2019
Fuzzy Logic for Biological Networks as ML Regression: Scaling to Single-Cell Datasets With Autograd
- Constance Le Gac
- Alice Driessen
- et al.
- 2022
- NeurIPS 2022
MonoNet: Towards Interpretable Models by Learning Monotonic Features
- An-Phi Nguyen
- Maria Rodriguez Martinez
- 2019
- NeurIPS 2019
PaccMannRL: Designing anticancer drugs from transcriptomic data via reinforcement learning
- Jannis Born
- Matteo Manica
- et al.
- 2019
- NeurIPS 2019
PaccMann: Prediction of anticancer compound sensitivity with multi-modal attention-based neural networks
- Ali Kazemi Oskooei
- Jannis Born
- et al.
- 2018
- NeurIPS 2018
Inference of the three-dimensional chromatin structure and its temporal behavior
- Bianca-cristina Cristescu
- Zalán Borsos
- et al.
- 2018
- NeurIPS 2018