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Title: Directional Message Passing for Molecular Graphs

Paper content:
Graph neural networks have recently achieved great successes in predicting quantum mechanical properties of molecules.
These models represent a molecule as a graph using only the distance between atoms (nodes) and not the spatial direction from one atom to another.
However, directional information plays a central role in empirical potentials for molecules, e.g. in angular potentials.
To alleviate this limitation we propose directional message passing, in which we embed the messages passed between atoms instead of the atoms themselves.
Each message is associated with a direction in coordinate space.
These directional message embeddings are rotationally equivariant since the associated directions rotate with the molecule.
We propose a message passing scheme analogous to belief propagation, which uses the directional information by transforming messages based on the angle between them.
Additionally, we use spherical Bessel functions to construct a theoretically well-founded, orthogonal radial basis that achieves better performance than the currently prevalent Gaussian radial basis functions while using more than 4x fewer parameters.
We leverage these innovations to construct the directional message passing neural network (DimeNet).
DimeNet outperforms previous GNNs on average by 77% on MD17 and by 41% on QM9.
In recent years scientists have started leveraging machine learning to reduce the computation time required for predicting molecular properties from a matter of hours and days to mere milliseconds.
With the advent of graph neural networks (GNNs) this approach has recently experienced a small revolution, since they do not require any form of manual feature engineering and significantly outperform previous models .
GNNs model the complex interactions between atoms by embedding each atom in a high-dimensional space and updating these embeddings by passing messages between atoms.
By predicting the potential energy these models effectively learn an empirical potential function.
Classically, these functions have been modeled as the sum of four parts: (Leach, 2001 )
where E bonds models the dependency on bond lengths, E angle on the angles between bonds, E torsion on bond rotations, i.e. the dihedral angle between two planes defined by pairs of bonds, and E non-bonded models interactions between unconnected atoms, e.g. via electrostatic or van der Waals interactions.
The update messages in GNNs, however, only depend on the previous atom embeddings and the pairwise distances between atoms -not on directional information such as bond angles and rotations.
Thus, GNNs lack the second and third terms of this equation and can only model them via complex higher-order interactions of messages.
Extending GNNs to model them directly is not straightforward since GNNs solely rely on pairwise distances, which ensures their invariance to translation, rotation, and inversion of the molecule, which are important physical requirements.
In this paper, we propose to resolve this restriction by using embeddings associated with the directions to neighboring atoms, i.e. by embedding atoms as a set of messages.
These directional message embeddings are equivariant with respect to the above transformations since the directions move with the molecule.
Hence, they preserve the relative directional information between neighboring atoms.
We propose to let message embeddings interact based on the distance between atoms and the angle between directions.
Both distances and angles are invariant to translation, rotation, and inversion of the molecule, as required.
Additionally, we show that the distance and angle can be jointly represented in a principled and effective manner by using spherical Bessel functions and spherical harmonics.
We leverage these innovations to construct the directional message passing neural network (DimeNet).
DimeNet can learn both molecular properties and atomic forces.
It is twice continuously differentiable and solely based on the atom types and coordinates, which are essential properties for performing molecular dynamics simulations.
DimeNet outperforms previous GNNs on average by 76 % on MD17 and by 31 % on QM9.
Our paper's main contributions are:
1. Directional message passing, which allows GNNs to incorporate directional information by connecting recent advances in the fields of equivariance and graph neural networks as well as ideas from belief propagation and empirical potential functions such as Eq. 1.
2. Theoretically principled orthogonal basis representations based on spherical Bessel functions and spherical harmonics.
Bessel functions achieve better performance than Gaussian radial basis functions while reducing the radial basis dimensionality by 4x or more.
3. The Directional Message Passing Neural Network (DimeNet): A novel GNN that leverages these innovations to set the new state of the art for molecular predictions and is suitable both for predicting molecular properties and for molecular dynamics simulations.
In this work we have introduced directional message passing, a more powerful and expressive interaction scheme for molecular predictions.
Directional message passing enables graph neural networks to leverage directional information in addition to the interatomic distances that are used by normal GNNs.
We have shown that interatomic distances can be represented in a principled and effective manner using spherical Bessel functions.
We have furthermore shown that this representation can be extended to directional information by leveraging 2D spherical Fourier-Bessel basis functions.
We have leveraged these innovations to construct DimeNet, a GNN suitable both for predicting molecular properties and for use in molecular dynamics simulations.
We have demonstrated DimeNet's performance on QM9 and MD17 and shown that our contributions are the essential ingredients that enable DimeNet's state-of-the-art performance.
DimeNet directly models the first two terms in Eq. 1, which are known as the important "hard" degrees of freedom in molecules (Leach, 2001) .
Future work should aim at also incorporating the third and fourth terms of this equation.
This could improve predictions even further and enable the application to molecules much larger than those used in common benchmarks like QM9.
Figure 6 : A standard non-directional GNN cannot distinguish between a hexagonal (left) and two triangular molecules (right) with the same bond lengths, since the neighborhood of each atom is exactly the same.
An example of this would be Cyclohexane and two Cyclopropane molecules with slightly stretched bonds, when the GNN either uses the molecular graph or a cutoff distance of c ≤ 2.5 Å.
Directional message passing solves this problem by considering the direction of each bond.

assistant: text: Directional message passing incorporates spatial directional information to improve graph neural networks.