The upcoming meeting, taking place on November 10 at Mila, will explore how we can collectively develop, govern, and deploy high-performing, reliable, and secure agentic systems by connecting academic researchers, industry experts, and practitioners.
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Biomolecular graph analysis has recently gained much attention in the emerging field of geometric deep learning. Here we focus on organizing… (see more) biomolecular graphs in ways that expose meaningful relations and variations between them. We propose a geometric scattering autoencoder (GSAE) network for learning such graph embeddings. Our embedding network first extracts rich graph features using the recently proposed geometric scattering transform. Then, it leverages a semi-supervised variational autoencoder to extract a low-dimensional embedding that retains the information in these features that enable prediction of molecular properties as well as characterize graphs. We show that GSAE organizes RNA graphs both by structure and energy, accurately reflecting bistable RNA structures. Also, the model is generative and can sample new folding trajectories.
2020-12-31
IEEE International Conference on Big Data (unknown)
It is increasingly common to encounter data from dynamic processes captured by static cross-sectional measurements over time, particularly i… (see more)n biomedical settings. Recent attempts to model individual trajectories from this data use optimal transport to create pairwise matchings between time points. However, these methods cannot model continuous dynamics and non-linear paths that entities can take in these systems. To address this issue, we establish a link between continuous normalizing flows and dynamic optimal transport, that allows us to model the expected paths of points over time. Continuous normalizing flows are generally under constrained, as they are allowed to take an arbitrary path from the source to the target distribution. We present TrajectoryNet, which controls the continuous paths taken between distributions to produce dynamic optimal transport. We show how this is particularly applicable for studying cellular dynamics in data from single-cell RNA sequencing (scRNA-seq) technologies, and that TrajectoryNet improves upon recently proposed static optimal transport-based models that can be used for interpolating cellular distributions.
2020-07-13
International Conference on Machine Learning (Accept)