# Conformation Generation using Transformer Flows

arXiv: https://arxiv.org/abs/2411.10817 · HTML: https://mlsanity.com/paper/2411.10817/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 21 of its 38 references that are in the map.
- First posted on arXiv 16 Nov 2024.

## Builds on (most cited first, 21 of 21)

- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Neural Ordinary Differential Equations](https://mlsanity.com/paper/1806.07366/) (2018)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Variational Inference with Normalizing Flows](https://mlsanity.com/paper/1505.05770/) (2015)
- [Density estimation using Real NVP](https://mlsanity.com/paper/1605.08803/) (2016)
- [Relational inductive biases, deep learning, and graph networks](https://mlsanity.com/paper/1806.01261/) (2018)
- [Sigmoid-Weighted Linear Units for Neural Network Function Approximation in Reinforcement Learning](https://mlsanity.com/paper/1702.03118/) (2017)
- [FFJORD: Free-form Continuous Dynamics for Scalable Reversible Generative Models](https://mlsanity.com/paper/1810.01367/) (2018)
- [GEOM: Energy-annotated molecular conformations for property prediction and molecular generation](https://mlsanity.com/paper/2006.05531/) (2020)
- [How to train your neural ODE: the world of Jacobian and kinetic regularization](https://mlsanity.com/paper/2002.02798/) (2020)
- [Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules](https://mlsanity.com/paper/1906.00957/) (2019)
- [E(n) Equivariant Normalizing Flows](https://mlsanity.com/paper/2105.09016/) (2021)
- [Learning Gradient Fields for Molecular Conformation Generation](https://mlsanity.com/paper/2105.03902/) (2021)
- [GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles](https://mlsanity.com/paper/2106.07802/) (2021)
- [Graph Normalizing Flows](https://mlsanity.com/paper/1905.13177/) (2019)
- [Molecular geometry prediction using a deep generative graph neural network](https://mlsanity.com/paper/1904.00314/) (2019)
- [Learning Neural Generative Dynamics for Molecular Conformation Generation](https://mlsanity.com/paper/2102.10240/) (2021)
- [A Generative Model for Molecular Distance Geometry](https://mlsanity.com/paper/1909.11459/) (2019)
- [An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming](https://mlsanity.com/paper/2105.07246/) (2021)
- [ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations](https://mlsanity.com/paper/2103.01436/) (2021)
- [Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond](https://mlsanity.com/paper/2106.07971/) (2021)

## Abstract (arXiv)

Estimating three-dimensional conformations of a molecular graph allows insight into the molecule's biological and chemical functions. Fast generation of valid conformations is thus central to molecular modeling. Recent advances in graph-based deep networks have accelerated conformation generation from hours to seconds. However, current network architectures do not scale well to large molecules. Here we present ConfFlow, a flow-based model for conformation generation based on transformer networks. In contrast with existing approaches, ConfFlow directly samples in the coordinate space without enforcing any explicit physical constraints. The generative procedure is highly interpretable and is akin to force field updates in molecular dynamics simulation. When applied to the generation of large molecule conformations, ConfFlow improve accuracy by up to 40% relative to state-of-the-art learning-based methods. The source code is made available at https://github.com/IntelLabs/ConfFlow.