From 77af98a58e136c672843a5a82ccf506583442df8 Mon Sep 17 00:00:00 2001
From: Khaled Kahouli <56682622+khaledkah@users.noreply.github.com>
Date: Thu, 12 Sep 2024 11:19:15 +0200
Subject: [PATCH] Update README.md

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-# MoreRed: Molecular Relaxation by Reverse Diffusion
+# MoreRed: Molecular Relaxation by Reverse Diffusion with Time Step Prediction
 
 [MoreRed (Molecular Relaxation by Reverse Diffusion)](https://iopscience.iop.org/article/10.1088/2632-2153/ad652c) is a generative diffusion model that can generate new structures or denoise arbitrarily noisy ones. Unlike previous geometry relaxation methods, which require labeled equilibrium and non-equilibrium structures, MoreRed is trained using **exclusively unlabeled equilibrium structures**. Despite this, it effectively relaxes non-equilibrium structures, achieving competitive results with **much less data**, exhibiting better robustness to the noise level in the input and reducing computation time during relaxation.