Publications

26943 results for Science

Physics-informed categorization of data modalities used in AI-assisted drug discovery
- - Leili Zhang
- 2025
- ACS Spring 2025
Talk
Heterogeneous Multitask Learning Across the Chemical Space
- - Thiago Reschutzegger
  - Yann Amado
  - et al.
- 2025
- ACS Spring 2025
Talk
ChemChat | Democratizing Access to Domain-Specific AI/ML through LLM-powered Conversa-tional Assistants
- - Tim Erdmann
  - Stefan Zecevic
  - et al.
- 2025
- ACS Spring 2025
Talk
Sample-based quantum diagonalization for electronic structure on quantum-centric supercomputers
- - Mario Motta
- 2025
- ACS Spring 2025
Talk
Aliphatic Polycarbonates: From Functional Platform Materials to Foundation Models
- - Nathaniel Park
  - James Hedrick
- 2025
- ACS Spring 2025
Talk
Generative AI and Multi-Agent Systems for Polymer Design
- - Nathaniel Park
  - Tiffany Callahan
  - et al.
- 2025
- ACS Spring 2025
Talk
Novel LLM-powered assistant facilitating data visualization in research and education
- - Tim Erdmann
  - Holt Bui
  - et al.
- 2025
- ACS Spring 2025
Talk
Integrating Molecular Dynamics Simulations and Machine Learning to Uncover Important Determinants of protein-protein Interactions
- - Tiffany Callahan
  - Kevin Cheng
  - et al.
- 2025
- ACS Spring 2025
Poster
Uncertainty Analysis of Molecular Quantum Properties Prediction Using Chemical Foundation Models
- - Siya Kunde
  - Emilio Ashton Vital Brazil
  - et al.
- 2025
- ACS Spring 2025
Poster
Constructing an open database of barrier heights for diverse elementary organic reactions
- - Derek Ahneman
  - Brandi Ransom
- 2025
- ACS Spring 2025
Poster