Publications

3524 results for Materials Discovery

CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models
- - Vijil Chenthamarakshan
  - Payel Das
  - et al.
- 2020
- NeurIPS 2020
Reprogramming Language Models for Molecular Representation Learning
- - Ria Vinod
  - Pin-Yu Chen
  - et al.
- 2020
- NeurIPS 2020
Characterizing the Latent Space of Molecular Deep Generative Models with Persistent Homology Metrics
- - Yair Schiff
  - Payel Das
  - et al.
- 2020
- NeurIPS 2020
Data augmentation strategies to improve reaction yield predictions and estimate uncertainty
- - Philippe Schwaller
  - Alain Vaucher
  - et al.
- 2020
- NeurIPS 2020
Completion of partial reaction equations
- - Alain Vaucher
  - Philippe Schwaller
  - et al.
- 2020
- NeurIPS 2020
A Recommender System for Inverse Design of Polycarbonates and Polyesters
- - Nathaniel H. Park
  - Dmitry Yu. Zubarev
  - et al.
- 2020
- Macromolecules
Flexible, Synergistic Ceramic-Polymer Hybrid Solid-State Electrolyte for Secondary Lithium Metal Batteries
- - Amaresh Samuthira Pandian
  - Phillip A. Medina
  - et al.
- 2020
- ACS Applied Energy Materials
Automatic Cyclometalated Iridium(III) Complex Design Using a Data-Driven Fragmentation Representation of Molecules
- - Hsianghan Hsu
  - Seiji Takeda
  - et al.
- 2020
- MRS Fall Meeting 2020
Platform for Polymer Inverse-Design by Graph Generative Algorithms
- - Seiji Takeda
  - Toshiyuki Hama
  - et al.
- 2020
- MRS Fall Meeting 2020
Active learning of deep surrogates for PDEs: application to metasurface design
- - Raphaël Pestourie
  - Youssef Mroueh
  - et al.
- 2020
- npj Computational Materials