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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43 results at ACS Fall 2023

Predicting the right Reaction Solvents in Organic Synthesis using Artificial Intelligence
- - Oliver Schilter
  - Carlo Baldassari
  - et al.
- 2023
- ACS Fall 2023
Topology-driven pre-training for robust molecular property prediction models
- - Aldo Guzmán-Sáenz
  - Sanjoy Dey
  - et al.
- 2023
- ACS Fall 2023
Molecular dynamics as a data source: scaling simulation for building AI models
- - Joseph Morrone
  - Jeff Weber
  - et al.
- 2023
- ACS Fall 2023
An AI-assisted Workbench for Material Discovery
- 2023
- ACS Fall 2023
Combining molecular simulation and AI for antibody design against cancer immunotherapy targets
- - Jeff Weber
- 2023
- ACS Fall 2023
Characterization of small molecule latent spaces derived from a variety of generative molecule creation approaches
- - Wendy Cornell
- 2023
- ACS Fall 2023
Geometry evolution of porous media due to coupled reactive-transport processes within capillary networks
- - David Alejandro Lazo Vasquez
  - Jaione Tirapu Azpiroz
  - et al.
- 2023
- ACS Fall 2023
Graph-based 3D Generative Small-Molecule Modeling Targeting for Multi Proteins with Enhanced Binding Compatibility
- - Seung Gu Kang
  - Jeff Weber
  - et al.
- 2023
- ACS Fall 2023
Enhancing Molecular Properties Prediction through Multi-Stage Causal Feature Selection
- - Eduardo Almeida Soares
  - Karen Fiorella Aquino Gutierrez
  - et al.
- 2023
- ACS Fall 2023
AI-directed discovery of high entropy electrolyte formulations for batteries using interhalogen cathodes and lithium metal anodes
- - Maxwell Giammona
  - Vidushi Sharma
  - et al.
- 2023
- ACS Fall 2023