26 citations · 35 across the 6 of their papers we have counts for
6 papers
Towards equilibrium molecular conformation generation with GFlowNets
Alexandra Volokhova, Michał Koziarski, Alex Hernández-García +7
Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampl…
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
Alvaro Carbonero, Alexandre Duval, Victor Schmidt +4
The use of machine learning for material property prediction and discovery has traditionally centered on graph neural networks that incorporate the geometric configuration of all a…
Multi-variable Hard Physical Constraints for Climate Model Downscaling
Jose González-Abad, Álex Hernández-García, Paula Harder +2
Global Climate Models (GCMs) are the primary tool to simulate climate evolution and assess the impacts of climate change. However, they often operate at a coarse spatial resolution…
Fourier Neural Operators for Arbitrary Resolution Climate Data Downscaling
Qidong Yang, Alex Hernandez-Garcia, Paula Harder +5
Climate simulations are essential in guiding our understanding of climate change and responding to its effects. However, it is computationally expensive to resolve complex climate…
Counting Carbon: A Survey of Factors Influencing the Emissions of Machine Learning
Alexandra Sasha Luccioni, Alex Hernandez-Garcia
Machine learning (ML) requires using energy to carry out computations during the model training process. The generation of this energy comes with an environmental cost in terms of…
Diversifying Design of Nucleic Acid Aptamers Using Unsupervised Machine Learning
Siba Moussa, Michael Kilgour, Clara Jans +4
Inverse design of short single-stranded RNA and DNA sequences (aptamers) is the task of finding sequences that satisfy a set of desired criteria. Relevant criteria may be, for exam…