most citedLearning Neural Generative Dynamics for Molecular Conformation Generation

29 citations · 77 across the 6 of their papers we have counts for

collaborators

10 papers

cs.CY2021

Comparative Study of Learning Outcomes for Online Learning Platforms

Francois St-Hilaire, Nathan Burns, Robert Belfer +16

Personalization and active learning are key aspects to successful learning. These aspects are important to address in intelligent educational applications, as they help systems to…

cs.LG202129 cited

Learning Neural Generative Dynamics for Molecular Conformation Generation

Minkai Xu, Shitong Luo, Yoshua Bengio +2

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationa…

cs.CV202011 cited

Machine Learning for Glacier Monitoring in the Hindu Kush Himalaya

Shimaa Baraka, Benjamin Akera, Bibek Aryal +7

Glacier mapping is key to ecological monitoring in the hkh region. Climate change poses a risk to individuals whose livelihoods depend on the health of glacier ecosystems. In this…

cs.LG202015 cited

RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design

Cheng-Hao Liu, Maksym Korablyov, Stanisław Jastrzębski +3

De novo molecule generation often results in chemically unfeasible molecules. A natural idea to mitigate this problem is to bias the search process towards more easily synthesizabl…

cs.CY20202 cited

COVI-AgentSim: an Agent-based Model for Evaluating Methods of Digital Contact Tracing

Prateek Gupta, Tegan Maharaj, Martin Weiss +26

The rapid global spread of COVID-19 has led to an unprecedented demand for effective methods to mitigate the spread of the disease, and various digital contact tracing (DCT) method…

cs.LG2020

Predicting Infectiousness for Proactive Contact Tracing

Yoshua Bengio, Prateek Gupta, Tegan Maharaj +20

The COVID-19 pandemic has spread rapidly worldwide, overwhelming manual contact tracing in many countries and resulting in widespread lockdowns for emergency containment. Large-sca…