{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/heterogenous-ensemble-of-models-for-molecular","title":"Heterogenous Ensemble of Models for Molecular Property Prediction","arxiv_id":"2211.11035","date":"2022-11-20","proceeding":null,"authors":["Sajad Darabi","Shayan Fazeli","Jiwei Liu","Alexandre Milesi","Pawel Morkisz","Jean-François Puget","Gilberto Titericz"],"abstract":"Previous works have demonstrated the importance of considering different modalities on molecules, each of which provide a varied granularity of information for downstream property prediction tasks. Our method combines variants of the recent TransformerM architecture with Transformer, GNN, and ResNet backbone architectures. Models are trained on the 2D data, 3D data, and image modalities of molecular graphs. We ensemble these models with a HuberRegressor. The models are trained on 4 different train/validation splits of the original train + valid datasets. This yields a winning solution to the 2\\textsuperscript{nd} edition of the OGB Large-Scale Challenge (2022) on the PCQM4Mv2 molecular property prediction dataset. Our proposed method achieves a test-challenge MAE of $0.0723$ and a validation MAE of $0.07145$. Total inference time for our solution is less than 2 hours. We open-source our code at https://github.com/jfpuget/NVIDIA-PCQM4Mv2.","url_abs":"https://arxiv.org/abs/2211.11035v1","url_pdf":"https://arxiv.org/pdf/2211.11035v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"heterogenous-ensemble-of-models-for-molecular","repo_url":"https://github.com/jfpuget/nvidia-pcqm4mv2","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":"molecular-property-prediction","task_name":"Molecular Property Prediction"},{"task_slug":"prediction","task_name":"Prediction"},{"task_slug":"property-prediction","task_name":"Property Prediction"},{"task_slug":null,"task_name":"valid"}],"methods":[{"method_slug":"1x1-convolution","method_name":"1x1 Convolution"},{"method_slug":"absolute-position-encodings","method_name":"Absolute Position Encodings"},{"method_slug":"adam","method_name":"Adam"},{"method_slug":"attention","method_name":"Attention"},{"method_slug":"average-pooling","method_name":"Average Pooling"},{"method_slug":"bpe","method_name":"BPE"},{"method_slug":"batch-normalization","method_name":"Batch Normalization"},{"method_slug":"bottleneck-residual-block","method_name":"Bottleneck Residual Block"},{"method_slug":"convolution","method_name":"Convolution"},{"method_slug":"dense-connections","method_name":"Dense Connections"},{"method_slug":"dropout","method_name":"Dropout"},{"method_slug":"global-average-pooling","method_name":"Global Average Pooling"},{"method_slug":"kaiming-initialization","method_name":"Kaiming Initialization"},{"method_slug":"label-smoothing","method_name":"Label Smoothing"},{"method_slug":"layer-normalization","method_name":"Layer Normalization"},{"method_slug":"linear-layer","method_name":"Linear Layer"},{"method_slug":"mae","method_name":"MAE"},{"method_slug":"max-pooling","method_name":"Max Pooling"},{"method_slug":"multi-head-attention","method_name":"Multi-Head Attention"},{"method_slug":"position-wise-feed-forward-layer","method_name":"Position-Wise Feed-Forward Layer"},{"method_slug":"relu","method_name":"ReLU"},{"method_slug":"residual-block","method_name":"Residual Block"},{"method_slug":"residual-connection","method_name":"Residual Connection"},{"method_slug":"softmax","method_name":"Softmax"},{"method_slug":"transformer","method_name":"Transformer"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}