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activelearningcg

activelearningpfaslinear

Data-driven discovery of linear molecular probes with optimal selective affinity for PFAS in water

chromstem-denoising-autoencoder

A denoising autoencoder using convolutional neural networks and molecular dynamics simulations to post-process ChromSTEM images and provide nucleosome-level resolution.

diamondback

DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces

dmap_jax

Diffusion maps using JAX

integrin_molgen

Deep generative modeling of large multi-molecular systems

limits-of-single-molecule-takens-reconstruction-notebooks

lss

mdn_propagator

Mixture Density Networks (MDNs) for learning simulation propagators

mfgpr

Multi-fidelity Gaussian Process Regression

mof-topology-prediction

molgen

Conditional Molecular Structure Generation

pines

Permutationally invariant networks for enhanced sampling (PINES)

protein_design_mmdvae_torch

snrv

workcurveoptim