Publications

3509 results for Materials Discovery

Characterizing pre-trained and task-adapted molecular representations
- - Celia Cintas
  - Payel Das
  - et al.
- 2023
- NeurIPS 2023
Language models in molecular discovery
- - Nikita Janakarajan
  - Tim Erdmann
  - et al.
- 2023
- NeurIPS 2023
Capturing Formulation Design of Battery Electrolytes with Chemical Large Language Model
- - Eduardo Almeida Soares
  - Vidushi Sharma
  - et al.
- 2023
- NeurIPS 2023
Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models
- - Marvin Alberts
  - Federico Zipoli
  - et al.
- 2023
- NeurIPS 2023
Coarse-graining via reparametrization avoids force matching and back-mapping
- - Nima Dehmamy
  - Csaba Both
  - et al.
- 2023
- NeurIPS 2023
A Framework for Toxic PFAS Replacement based on GFlowNet and Chemical Foundation Model
- - Eduardo Almeida Soares
  - Flaviu Cipcigan
  - et al.
- 2023
- NeurIPS 2023
Ferroelectric Hafnia Superlattices for Bio-Inspired Computing
- - Laura Bégon-Lours
  - Elisabetta Morabito
  - et al.
- 2023
- MRS Fall Meeting 2023
In-silico Polymer Generation using fine-tuned Regression Transformers with Open Reference Data
- - Ronaldo Giro
  - Hsiang Han Hsu
  - et al.
- 2023
- MRS Fall Meeting 2023
Pre-Treatment Methods for Machine Learning in Finer UV Spectrum Inference
- - Hajime Shinohara
  - Indra Priyadarsini S
  - et al.
- 2023
- MRS Fall Meeting 2023
Multi-Modal Foundation Model for Material Discovery with Conversational User Interface
- - Seiji Takeda
  - Akihiro Kishimoto
  - et al.
- 2023
- MRS Fall Meeting 2023