/tools/pre-training-via-denoising
pre-training-via-denoising
shehzaidi/pre-training-via-denoising
99 stars14 forksPythonAdded February 4, 2026
summary
This repository provides an implementation of a pre-training method via denoising for predicting molecular properties using the TorchMD-NET architecture. It includes pre-training on the PCQM4Mv2 dataset and fine-tuning for specific molecular property predictions like HOMO/LUMO.
description
Official implementation of pre-training via denoising for TorchMD-NET
topics
denoisingdenoising-autoencodersgraph-neural-networksmolecular-property-predictionmolecular-structurespre-trainingpytorchscore-matchingdeep-learning
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