# Machine Learning and Polymer Self-Consistent Field Theory in Two Spatial Dimensions

arXiv: https://arxiv.org/abs/2212.10478 · HTML: https://mlsanity.com/paper/2212.10478/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 4 of its 15 references that are in the map.
- First posted on arXiv 16 Dec 2022.

## Builds on (most cited first, 4 of 4)

- [Generative Adversarial Networks](https://mlsanity.com/paper/2203.00667/) (2022)
- [Conditional Generative Adversarial Nets](https://mlsanity.com/paper/1411.1784/) (2014)
- [Unsupervised Representation Learning with Deep Convolutional Generative Adversarial Networks](https://mlsanity.com/paper/1511.06434/) (2015)
- [A guide to convolution arithmetic for deep learning](https://mlsanity.com/paper/1603.07285/) (2016)

## Abstract (arXiv)

A computational framework that leverages data from self-consistent field theory simulations with deep learning to accelerate the exploration of parameter space for block copolymers is presented. This is a substantial two-dimensional extension of the framework introduced in [1]. Several innovations and improvements are proposed. (1) A Sobolev space-trained, convolutional neural network (CNN) is employed to handle the exponential dimension increase of the discretized, local average monomer density fields and to strongly enforce both spatial translation and rotation invariance of the predicted, field-theoretic intensive Hamiltonian. (2) A generative adversarial network (GAN) is introduced to efficiently and accurately predict saddle point, local average monomer density fields without resorting to gradient descent methods that employ the training set. This GAN approach yields important savings of both memory and computational cost. (3) The proposed machine learning framework is successfully applied to 2D cell size optimization as a clear illustration of its broad potential to accelerate the exploration of parameter space for discovering polymer nanostructures. Extensions to three-dimensional phase discovery appear to be feasible.