MHG-GNN: Combination of Molecular Hypergraph Grammar with Graph Neural Network
- Akihiro Kishimoto
- Hiroshi Kajino
- et al.
- 2023
- NeurIPS 2023
Workshop paper
Publications
3556 results for Materials Discovery
A Framework for Toxic PFAS Replacement based on GFlowNet and Chemical Foundation Model
- Eduardo Almeida Soares
- Flaviu Cipcigan
- et al.
- 2023
- NeurIPS 2023
Workshop paperLearning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models
- Marvin Alberts
- Federico Zipoli
- et al.
- 2023
- NeurIPS 2023
Workshop paperFerroelectric Hafnia Superlattices for Bio-Inspired Computing
- Laura Bégon-Lours
- Elisabetta Morabito
- et al.
- 2023
- MRS Fall Meeting 2023
Invited talkPre-Treatment Methods for Machine Learning in Finer UV Spectrum Inference
- 2023
- MRS Fall Meeting 2023
TalkIn-silico Polymer Generation using fine-tuned Regression Transformers with Open Reference Data
- Ronaldo Giro
- Hsiang Han Hsu
- et al.
- 2023
- MRS Fall Meeting 2023
TalkMulti-Modal Foundation Model for Material Discovery with Conversational User Interface
- Seiji Takeda
- Akihiro Kishimoto
- et al.
- 2023
- MRS Fall Meeting 2023
TalkEnzeptional: enzyme optimization via a generative language modeling-based evolutionary algorithm
- Yves Gaetan Nana Teukam
- Federico Zipoli
- et al.
- 2023
- MRS Fall Meeting 2023
PosterReverse Washburn dynamics induces flow acceleration during capillary filling
- S. Castonguay
- Yuksel Temiz
- et al.
- 2023
- Physics of Fluids
PaperFormulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance
- 2023
- J. Chem. Inf. Model.
Paper