Designing an Agentic AI Assistant for Chemical Discovery
- Siya Kunde
- Stephanie Houde
- et al.
- 2025
- IUI 2025
Workshop paper
Publications
3555 results for Materials Discovery
Multimodal foundation model for aligning smiles representations with DFT electron density grids
- Emilio Ashton Vital Brazil
- Eduardo Almeida Soares
- et al.
- 2025
- ACS Spring 2025
TalkMol-Moe: A multi-view mixture-of-experts framework for molecular property prediction with SMILES, SELFIES, and graph representations
- Victor Yukio Shirasuna
- Emilio Ashton Vital Brazil
- et al.
- 2025
- ACS Spring 2025
TalkComparative 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
TalkGMO-Mat: A foundation model-based generative multi-objective optimization framework for materials discovery
- Carlos Raoni De Alencar Mendes
- Leonardo Noia Nanci de Araujo Silva
- et al.
- 2025
- ACS Spring 2025
TalkHeterogeneous Multitask Learning Across the Chemical Space
- Thiago Reschutzegger
- Yann Amado
- et al.
- 2025
- ACS Spring 2025
TalkModeling electron density grids using a 3D VQ-GAN approach
- Dmitry Zubarev
- Emilio Ashton Vital Brazil
- et al.
- 2025
- ACS Spring 2025
TalkExtracting Electrolyte Design from Interpretable Data-Driven Methods
- 2025
- ACS Spring 2025
TalkPFACTS: Faster solutions for forever chemicals
- Dan Sanders
- Brandi Ransom
- et al.
- 2025
- ACS Spring 2025
TalkAliphatic Polycarbonates: From Functional Platform Materials to Foundation Models
- 2025
- ACS Spring 2025
Talk