Publications

519 results for Accelerated Discovery

Unveiling the Secrets of ¹H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms
- - Oliver Schilter
  - Marvin Alberts
  - et al.
- 2023
- NeurIPS 2023
Coarse-graining via reparametrization avoids force matching and back-mapping
- - Nima Dehmamy
  - Csaba Both
  - et al.
- 2023
- NeurIPS 2023
Symbolic Learning for Material Discovery
- - Daniel Cunnington
  - Flaviu Cipcigan
  - et al.
- 2023
- NeurIPS 2023
Using Foundation Models to Promote Digitization and Reproducibility in Scientific Experimentation
- - Amol Thakkar
  - Andrea Giovannini
  - et al.
- 2023
- NeurIPS 2023
MHG-GNN: Combination of Molecular Hypergraph Grammar with Graph Neural Network
- - Akihiro Kishimoto
  - Hiroshi Kajino
  - et al.
- 2023
- NeurIPS 2023
Language models in molecular discovery
- - Nikita Janakarajan
  - Tim Erdmann
  - 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
Feature Importance Random Search for Hyperparameter Optimization of Data-Consistent Model Inversion
- - Stephen Obonyo
  - Isaiah Onando Mulang’
  - et al.
- 2023
- NeurIPS 2023
Representation Learning for Person or Entity-centric Knowledge Graphs: an application in Healthcare
- - Christos Theodoropoulos
  - Natasha Mulligan
  - et al.
- 2023
- K-CAP 2023
AutoPeptideML: An Automated Machine Learning Method for Building Peptide Bioactivity Predictors Leveraging Protein Language Models
- - Raúl Fernández Díaz
  - Rodrigo Cossio-pérez
  - et al.
- 2023
- ICBG 2023