Agnostic Causality-Driven Enhancement of Chemical Foundation Models on Downstream Tasks
- 2024
- NeurIPS 2024
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- Materials Discovery
3431 results for Materials Discovery
Improving Structural Plausibility in 3D Molecule Generation via Property-Conditioned Training with Distorted Molecules
- Lucy Vost
- Vijil Vijil
- et al.
- 2024
- NeurIPS 2024
NLPeople at L+M-24 Shared Task: An Ensembled Approach for Molecule Captioning from SMILES
- 2024
- ACL 2024
Masking in Molecular Graphs Leveraging Reaction Context
- Jiannan Yang
- Veronika Thost
- et al.
- 2024
- ICML 2024
Improving Performance Prediction of Electrolyte Formulations with Transformer-based Molecular Representation Model
- 2024
- ICML 2024
A Multi-View Mixture-of-Experts based on Language and Graphs for Molecular Properties Prediction
- 2024
- ICML 2024
A Multi-View approach based on Graphs and Chemical Language Foundation Model for Molecular Properties Prediction
- Eduardo Almeida Soares
- Akihiro Kishimoto
- et al.
- 2024
- AAAI 2024
Capturing Formulation Design of Battery Electrolytes with Chemical Large Language Model
- 2023
- NeurIPS 2023
A Framework for Toxic PFAS Replacement based on GFlowNet and Chemical Foundation Model
- 2023
- NeurIPS 2023
Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets
- Flaviu Cipcigan
- Jonathan Booth
- et al.
- 2023
- NeurIPS 2023