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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396 results for Accelerated Discovery

Domain-specific languages as a tool for knowledge representation in polymer chemistry
- - Nathaniel Park
- 2023
- ACS Fall 2023
Catalyst development for polymerization and CO2 capture, storage and upcycling to high value materials
- - James Hedrick
- 2023
- ACS Fall 2023
Universal catalysts for CO2 capture, storage and upcycling to high value materials
- - James Hedrick
  - Dino Wu
  - et al.
- 2023
- ACS Spring 2023
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
Transformer-based neural networks capture organic chemistry grammar from unsupervised learning of chemical reactions
- - Philippe Schwaller
  - Benjamin Hoover
  - et al.
- 2021
- ACS Spring 2021
Surface reaction calculations with quantum computers for battery materials
- 2024
- ACS Fall 2024
Predicting polymerization reactions via transfer learning using chemical language models
- - Ronaldo Giro
  - Brenda S. Ferrari
  - et al.
- 2024
- ACS Fall 2024
MorganGen: Generative Modeling of SMILES Using Morgan Fingerprint Features
- - Lam Thanh Hoang
  - Raúl Fernández Díaz
  - et al.
- 2024
- ACS Fall 2024
AI-Assisted Raman Spectral Peak Label Assignment
- 2024
- ACS Fall 2024
Multimodal Molecular Representation Learning for Small Molecule Drug Discovery - Pretraining and Early Fusion Architectures
- - Partha Suryanarayanan
  - Shreyans Sethi
  - et al.
- 2024
- ACS Fall 2024