Chemistry puppeteer: Enhancing the diversity of retrosynthetic predictions
- Alessandra Toniato
- Philippe Schwaller
- et al.
- 2020
- ACS Fall 2020
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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127 results for Teodoro Laino
Reaction Transformers for Fingerprints, Classification and Atom-Mapping
- Philippe Schwaller
- Daniel Probst
- et al.
- 2020
- ACS Fall 2020
Enzeptional: enzyme optimization via a generative language modeling-based evolutionary algorithm
- 2023
- MRS Fall Meeting 2023
Large scale density estimation with polynomial expansions and Johnson-Lindenstrauss transformations
- Aleksandros Sobczyk
- Teodoro Laino
- et al.
- 2022
- ACS Fall 2022
Guiding multistep retrosynthesis planning with continuous pathway representations
- Jannis Born
- Matteo Manica
- et al.
- 2022
- ACS Fall 2022
Molecular transformer-aided biocatalysed synthesis planning
- Daniel Probst
- Matteo Manica
- et al.
- 2022
- ACS Spring 2022
Completion of partial reaction equations
- Alain Vaucher
- Philippe Schwaller
- et al.
- 2020
- NeurIPS 2020
Data augmentation strategies to improve reaction yield predictions and estimate uncertainty
- Philippe Schwaller
- Alain Vaucher
- et al.
- 2020
- NeurIPS 2020
Using Foundation Models to Promote Digitization and Reproducibility in Scientific Experimentation
- Amol Thakkar
- Andrea Giovannini
- et al.
- 2023
- NeurIPS 2023
Language models in molecular discovery
- Nikita Janakarajan
- Tim Erdmann
- et al.
- 2023
- NeurIPS 2023