Combining molecular simulation and AI for antibody design against cancer immunotherapy targets
- 2023
- ACS Fall 2023
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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412 results for Accelerated Discovery
Characterization of small molecule latent spaces derived from a variety of generative molecule creation approaches
- 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
- 2023
- ACS Fall 2023
Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning
- Alessandra Toniato
- Jan Unsleber
- et al.
- 2023
- MRS Spring Meeting 2023
Cost-Sensitive Bayesian Active Molecular Design with Auxiliary Properties
- Elliot Nelson
- Dmitry Zubarev
- 2023
- MRS Spring Meeting 2023
Machine-Learning Potentials for Molecular Dynamics Simulations of CO2 Chemisorption and Diffusion in Mg-MOF-74
- Binquan Luan
- Bowen Zheng
- et al.
- 2023
- MRS Spring Meeting 2023
Surrogate models for the synthesis of colloidal sol-gel materials
- Tim Erdmann
- Jason Chen
- et al.
- 2023
- ACS Spring 2023