Publications

618 results for Accelerated Discovery

Dataset Definition in AI for Chemistry: Insights from Data Science Practitioners in Battery and PFAS Research
- - Juliana Jansen Ferreira
  - Joao Henrique Gallas Brasil
  - et al.
- 2026
- ACS Spring 2026
Conference paper
Using Analogy as Means to AI Explainability
- - Vinicius Segura
  - Juliana Jansen Ferreira
  - et al.
- 2026
- ACS Spring 2026
Conference paper
Learn more about our Accelerated Discovery work
Principled Latent-Variable Modeling Enables Efficient Conditional Molecular Design
- - Partha Suryanarayanan
  - Bc Kwon
  - et al.
- 2026
- ACS Spring 2026
Talk
Tool-Augmented AI for Drug Discovery: An Agentic Platform for Integrated Molecule Generation and Screening
- - Leili Zhang
  - Bc Kwon
  - et al.
- 2026
- ACS Spring 2026
Talk
Assessing Chemical Foundation Models for Glycan Representation and Tasks
- - Manuel Ravasqueira
  - Joao Bettencourt-Silva
  - et al.
- 2026
- ACS Spring 2026
Poster
Embedding billion-scale molecule databases in generative model latent space enables efficient search for accessible surrogates
- - Tim Rumbell
  - Shruti Murarka
  - et al.
- 2026
- ACS Spring 2026
Poster
Designing Agentic AI Systems for Human-Guided Scientific Discovery in Computational Drug Discovery
- - Bc Kwon
  - Leili Zhang
  - et al.
- 2026
- ACS Spring 2026
Poster
Cross-modal fusion of protein language models, large language models, and 3D structural models for unified protein representations
- - Ben Shapira
  - Michal Ozery-Flato
  - et al.
- 2026
- ACS Spring 2026
Poster
Agentic AI for screening antibody:antigen binding affinity
- - Simona Rabinovici-Cohen
  - Jeff Weber
  - et al.
- 2026
- ACS Spring 2026
Poster
High-throughput search of topological materials for interconnects using first-principles transport calculations and machine learning
- - Kai Wagoner-oshima
  - Michelle Guo
  - et al.
- 2026
- APS Global Physics Summit 2026
Talk