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
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CASTELO — a combined machine learning and molecular modeling for drug discovery and protein-protein interaction optimization
- 2022
- ACS Fall 2022
Identification of enzymatic active sites with unsupervised language modelling
- Loic Kwate Dassi
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
Guiding multistep retrosynthesis planning with continuous pathway representations
- Jannis Born
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
A Fully Differentiable Set Autoencoder
- Nikita Janakarajan
- Jannis Born
- et al.
- 2022
- KDD 2022
Multimodal Prediction of Five-Year Breast Cancer Recurrence in Women Who Receive Neoadjuvant Chemotherapy
- Simona Rabinovici-Cohen
- Xosé M. Fernández
- et al.
- 2022
- Cancers
Two-age islet-autoantibody screening for childhood type 1 diabetes: a prospective cohort study
- Mohamed Ghalwash
- Jessica L Dunne
- et al.
- 2022
- The Lancet Diabetes & Endocrinology
scQUEST: Quantifying tumor ecosystem heterogeneity from mass or flow cytometry data
- Adriano Luca Martinelli
- Johanna Wagner
- et al.
- 2022
- STAR Protocols
Placement of Biological Membrane Patches in a Nanofluidic Gap With Control Over Position and Orientation
- Francesca Ruggeri
- Christian Schwemmer
- et al.
- 2022
- Advanced Materials Interfaces
Protein Representation Learning by Geometric Structure Pretraining
- Zuobai Zhang
- Minghao Xu
- et al.
- 2022
- ICML 2022