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eqgat-diff

This repository serves as placeholder.
The codebase is stored in eqgat_diff/ directory.

Below, we show some sampling trajectories from our models. The corresponding .gif files can be found in the assets/ directory.

Unconditional Sampling Trajectory

<img src="https://github.com/tuanle618/eqgat-diff/blob/main/assets/unconditional-sampling-trajectory.gif" width="400" height="300"/>

Conditional Sampling Trajectory on maximized polarizability

<img src="https://github.com/tuanle618/eqgat-diff/blob/main/assets/conditional-sampling-maximized-polarizability.gif" width="400" height="300"/>

Conditional Sampling Trajectory on minimized polarizability

<img src="https://github.com/tuanle618/eqgat-diff/blob/main/assets/conditional-sampling-minimized-polarizability.gif" width="400" height="300"/>

Conditional Sampling Trajectory on a fixed protein pocket

<img src="https://github.com/tuanle618/eqgat-diff/blob/main/assets/conditional-ligand-pocket-sampling-trajectory.gif" width="400" height="300"/>