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Lena Simine

Alumni

Publications

Path-filtering in path-integral simulations of open quantum systems using GFlowNets
Jeremy Lackman-Mincoff
Moksh J. Jain
Nikolay Malkin
Yoshua Bengio
Lena Simine
2024-10-08
Journal of Chemical Physics (published)
doi.org
Diversifying Design of Nucleic Acid Aptamers Using Unsupervised Machine Learning
Siba Moussa
Michael Kilgour
Clara Jans
Alex Hernandez-Garcia
Miroslava Cuperlovic‐culf
Yoshua Bengio
Lena Simine
2022-08-10
ArXiv (preprint)
doi.org
arxiv.org
Biological Sequence Design with GFlowNets
Moksh J. Jain
Emmanuel Bengio
Alex Hernandez-Garcia
Jarrid Rector-Brooks
Bonaventure F. P. Dossou
Chanakya Ajit Ekbote
Jie Fu
Tianyu Zhang
Micheal Kilgour
Dinghuai Zhang
Lena Simine
Payel Das
Yoshua Bengio
2022-06-28
Proceedings of the 39th International Conference on Machine Learning (published)
doi.org
arxiv.org
Generating Multiscale Amorphous Molecular Structures Using Deep Learning: A Study in 2D.
Michael Kilgour
Nicolas Gastellu
David Y. T. Hui
Yoshua Bengio
Lena Simine
Amorphous molecular assemblies appear in a vast array of systems: from living cells to chemical plants and from everyday items to new device… (see more)s. The absence of long-range order in amorphous materials implies that precise knowledge of their underlying structures throughout is needed to rationalize and control their properties at the mesoscale. Standard computational simulations suffer from exponentially unfavorable scaling of the required compute with system size. We present a method based on deep learning that leverages the finite range of structural correlations for an autoregressive generation of disordered molecular aggregates up to arbitrary size from small-scale computational or experimental samples. We benchmark performance on self-assembled nanoparticle aggregates and proceed to simulate monolayer amorphous carbon with atomistic resolution. This method bridges the gap between the nanoscale and mesoscale simulations of amorphous molecular systems.
2020-09-24
Journal of Physical Chemistry Letters (published)
doi.org