LEARNING MATTER

Rafael Gómez-Bombarelli

Year of Publication:
2022
Sampling Lattices in Semi-Grand Canonical Ensemble with Autoregressive Machine Learning

npj Computational Materials
,

vol.
8
,

pp.
61
,

2022
Year of Publication:
2021
Discovering relationships between OSDAs and zeolites through data mining and generative neural networks

ACS Central Science
,

vol.
7
,

pp.
858–867
,

2021
Year of Publication:
2021
Accelerating the screening of amorphous polymer electrolytes by learning to reduce random and systematic errors in molecular dynamics simulations

arXiv:2101.05339
,

2021
Year of Publication:
2020
- Rafael Gómez-Bombarelli
- Alán Aspuru-Guzik
Machine learning and big-data in computational chemistry

Handbook of Materials Modeling: Methods: Theory and Modeling
,

pp.
1939–1962
,

2020
Year of Publication:
2019
Data-driven modeling and learning in science and engineering

Comptes Rendus Mécanique
,

vol.
347
,

pp.
845–855
,

2019
Year of Publication:
2019
Complex algorithms for data-driven model learning in science and engineering

2019
Year of Publication:
2019
- Rafael Gómez-Bombarelli
- Alán Aspuru-Guzik
Computational discovery of organic LED materials

Comput. Mater. Disc
,

pp.
423–446
,

2019
Year of Publication:
2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming

International Conference on Machine Learning
,

2021
Year of Publication:
2022
Multi-fidelity prediction of molecular optical peaks with deep learning

Chemical Science
,

vol.
13(4)
,

pp.
1152 – 1162
,

2022
Year of Publication:
2021
Data-Driven Design of Biselective Templates for Intergrowth Zeolites

The Journal of Physical Chemistry Letters
,

vol.
12
,

pp.
10689-10694
,

2021