Publications

26343 results for Science

Physics-informed categorization of data modalities used in AI-assisted drug discovery
- - Leili Zhang
- 2025
- ACS Spring 2025
Heterogeneous Multitask Learning Across the Chemical Space
- - Thiago Reschutzegger
  - Yann Amado
  - et al.
- 2025
- ACS Spring 2025
Multimodal foundation model for aligning smiles representations with DFT electron density grids
- 2025
- ACS Spring 2025
Modeling electron density grids using a 3D VQ-GAN approach
- - Dmitry Zubarev
  - Emilio Ashton Vital Brazil
  - et al.
- 2025
- ACS Spring 2025
Comparative Study of Open-source LLMs for text classification and knowledge extraction in the Material Discovery Domain
- - Viviane T. Silva
  - Anaximandro Souza
  - et al.
- 2025
- ACS Spring 2025
Study planning assistant: Supporting material discovery with agentic workflows
- - Viviane T. Silva
  - Renato Fontoura de Gusmao Cerqueira
  - et al.
- 2025
- ACS Spring 2025
Uncertainty Analysis of Molecular Quantum Properties Prediction Using Chemical Foundation Models
- - Siya Kunde
  - Emilio Ashton Vital Brazil
  - et al.
- 2025
- ACS Spring 2025
Constructing an open database of barrier heights for diverse elementary organic reactions
- - Derek Ahneman
  - Brandi Ransom
- 2025
- ACS Spring 2025
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
Control of a Gel-forming Chemical Reaction Network Using Light-triggered Proton Pumps
- - Jacqueline Figueiredo da Silva
  - Ardeshir Roshanasan
  - et al.
- 2025
- Langmuir