# An Empirical Study of Graphormer on Large-Scale Molecular Modeling Datasets

arXiv: https://arxiv.org/abs/2203.06123 · HTML: https://mlsanity.com/paper/2203.06123/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 17 of its 24 references that are in the map.
- First posted on arXiv 28 Feb 2022.

## Builds on (most cited first, 17 of 17)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Inductive Representation Learning on Large Graphs](https://mlsanity.com/paper/1706.02216/) (2017)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Open Graph Benchmark: Datasets for Machine Learning on Graphs](https://mlsanity.com/paper/2005.00687/) (2020)
- [On Layer Normalization in the Transformer Architecture](https://mlsanity.com/paper/2002.04745/) (2020)
- [Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks](https://mlsanity.com/paper/1810.02244/) (2018)
- [OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs](https://mlsanity.com/paper/2103.09430/) (2021)
- [Do Transformers Really Perform Bad for Graph Representation?](https://mlsanity.com/paper/2106.05234/) (2021)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [What graph neural networks cannot learn: depth vs width](https://mlsanity.com/paper/1907.03199/) (2019)
- [The Surprising Power of Graph Neural Networks with Random Node Initialization](https://mlsanity.com/paper/2010.01179/) (2020)
- [Random Features Strengthen Graph Neural Networks](https://mlsanity.com/paper/2002.03155/) (2020)
- [Breaking the Limits of Message Passing Graph Neural Networks](https://mlsanity.com/paper/2106.04319/) (2021)
- [Rotation Invariant Graph Neural Networks using Spin Convolutions](https://mlsanity.com/paper/2106.09575/) (2021)
- [An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage](https://mlsanity.com/paper/2010.09435/) (2020)
- [Algebraic Methods in the Congested Clique](https://mlsanity.com/paper/1503.04963/) (2015)
- [MST in O(1) Rounds of the Congested Clique](https://mlsanity.com/paper/1707.08484/) (2017)

## Abstract (arXiv)

This technical note describes the recent updates of Graphormer, including architecture design modifications, and the adaption to 3D molecular dynamics simulation. The "Graphormer-V2" could attain better results on large-scale molecular modeling datasets than the vanilla one, and the performance gain could be consistently obtained on downstream tasks. In addition, we show that with a global receptive field and an adaptive aggregation strategy, Graphormer is more powerful than classic message-passing-based GNNs. Graphormer-V2 achieves much less MAE than the vanilla Graphormer on the PCQM4M quantum chemistry dataset used in KDD Cup 2021, where the latter one won the first place in this competition. In the meanwhile, Graphormer-V2 greatly outperforms the competitors in the recent Open Catalyst Challenge, which is a competition track on NeurIPS 2021 workshop, and aims to model the catalyst-adsorbate reaction system with advanced AI models. All models could be found at urlhttps://github.com/Microsoft/Graphormer.