Publications

3493 results for Materials Discovery

Unassisted noise reduction of chemical reaction datasets
- - Alessandra Toniato
  - Philippe Schwaller
  - et al.
- 2021
- Nature Machine Intelligence
Automated in silico optimisation of nanoporous material morphology for enhanced carbon dioxide adsorption
- - Rodrigo Ferreira
  - Fausto Martelli
  - et al.
- 2021
- APS March Meeting 2021
Simulating fluid flow with carbon dioxide in digital rock
- - Mathias Steiner
  - Rodrigo Ferreira
  - et al.
- 2021
- APS March Meeting 2021
Small Data Enabled Prediction and Verification of Potential Polymer Membranes for CO2 Separation
- - Hsianghan Hsu
  - Ronaldo Giro
  - et al.
- 2021
- APS March Meeting 2021
Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations
- - Payel Das
  - Tom Sercu
  - et al.
- 2021
- Nature Biomedical Engineering
Robust PDF Document Conversion Using Recurrent Neural Networks
- - Nikolaos Livathinos
  - Cesar Berrospi
  - et al.
- 2021
- IAAI 2021
Mapping the space of chemical reactions using attention-based neural networks
- - Philippe Schwaller
  - Daniel Probst
  - et al.
- 2021
- Nature Machine Intelligence
Neural machine translation for conditional generation of novel procedures
- - Joppe Geluykens
  - Sandra Mitrovic
  - et al.
- 2021
- HICSS 2021
Design of AI-Enhanced Drug Lead Optimization Workflow for HPC and Cloud
- - Chih-Chieh Yang
  - Giacomo Domeniconi
  - et al.
- 2020
- Big Data 2020
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models
- - Vijil Chenthamarakshan
  - Payel Das
  - et al.
- 2020
- NeurIPS 2020