Publications

12 results at ACS Spring 2026

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
Prioritizing Influenza Vaccine Selection with Sequence-Based AI Antigenicity Models
- - Kevin Cheng
  - Michal Ozery-Flato
  - 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
Predicting Antibody Relative Binding Free Energies with MD-Derived Graph Neural Networks
- - Kevin Cheng
  - Jeff Weber
- 2026
- ACS Spring 2026
Talk
Principled Latent-Variable Modeling Enables Efficient Conditional Molecular Design
- - Partha Suryanarayanan
  - Bc Kwon
  - et al.
- 2026
- ACS Spring 2026
Talk
MSCORE: Multi-Target Protein Design through Compositional Score Combination
- - Vadim Ratner
  - Yoel Shoshan
  - et al.
- 2026
- ACS Spring 2026
Talk
Designing Agentic AI Systems for Human-Guided Scientific Discovery in Computational Drug Discovery
- - Bc Kwon
  - Leili Zhang
  - et al.
- 2026
- ACS Spring 2026
Poster
Safer materials advisor: Identification and characterization of materials of concerns
- - Viviane T. Silva
  - Kristin Schmidt
  - 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