Data augmentation strategies to improve reaction yield predictions and estimate uncertainty
- Philippe Schwaller
- Alain Vaucher
- et al.
- 2020
- NeurIPS 2020
Workshop paper
Publications
3553 results for Materials Discovery
Reprogramming Language Models for Molecular Representation Learning
- Ria Vinod
- Pin-Yu Chen
- et al.
- 2020
- NeurIPS 2020
Workshop paperCharacterizing the Latent Space of Molecular Deep Generative Models with Persistent Homology Metrics
- Yair Schiff
- Payel Das
- et al.
- 2020
- NeurIPS 2020
Workshop paperCompletion of partial reaction equations
- Alain Vaucher
- Philippe Schwaller
- et al.
- 2020
- NeurIPS 2020
Workshop paperA Recommender System for Inverse Design of Polycarbonates and Polyesters
- Nathaniel H. Park
- Dmitry Yu. Zubarev
- et al.
- 2020
- Macromolecules
PaperFlexible, 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
PaperAutomatic Cyclometalated Iridium(III) Complex Design Using a Data-Driven Fragmentation Representation of Molecules
- Hsianghan Hsu
- Seiji Takeda
- et al.
- 2020
- MRS Fall Meeting 2020
TalkPlatform for Polymer Inverse-Design by Graph Generative Algorithms
- Seiji Takeda
- Toshiyuki Hama
- et al.
- 2020
- MRS Fall Meeting 2020
TalkActive learning of deep surrogates for PDEs: application to metasurface design
- Raphaël Pestourie
- Youssef Mroueh
- et al.
- 2020
- npj Computational Materials
PaperExpert-in-the-loop AI for Polymer Discovery
- Petar Ristoski
- Dmitry Yu. Zubarev
- et al.
- 2020
- CIKM 2020
Conference paper