# Position Paper on Materials Design -- A Modern Approach

arXiv: https://arxiv.org/abs/2312.10996 · HTML: https://mlsanity.com/paper/2312.10996/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- Builds on 16 of its 65 references that are in the map.
- First posted on arXiv 18 Dec 2023.

## Builds on (most cited first, 16 of 16)

- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [U-Net: Convolutional Networks for Biomedical Image Segmentation](https://mlsanity.com/paper/1505.04597/) (2015)
- [Intriguing properties of neural networks](https://mlsanity.com/paper/1312.6199/) (2013)
- [You Only Look Once: Unified, Real-Time Object Detection](https://mlsanity.com/paper/1506.02640/) (2015)
- [Neural Discrete Representation Learning](https://mlsanity.com/paper/1711.00937/) (2017)
- [AI Feynman: a Physics-Inspired Method for Symbolic Regression](https://mlsanity.com/paper/1905.11481/) (2019)
- [B-PINNs: Bayesian Physics-Informed Neural Networks for Forward and Inverse PDE Problems with Noisy Data](https://mlsanity.com/paper/2003.06097/) (2020)
- [Recurrent Neural Networks for Time Series Forecasting: Current Status and Future Directions](https://mlsanity.com/paper/1909.00590/) (2019)
- [Discovering physical concepts with neural networks](https://mlsanity.com/paper/1807.10300/) (2018)
- [Learning Disentangled Joint Continuous and Discrete Representations](https://mlsanity.com/paper/1804.00104/) (2018)
- [SOM-VAE: Interpretable Discrete Representation Learning on Time Series](https://mlsanity.com/paper/1806.02199/) (2018)
- [Physics-informed Convolutional Neural Networks for Temperature Field Prediction of Heat Source Layout without Labeled Data](https://mlsanity.com/paper/2109.12482/) (2021)
- [COVID-19 CT Image Synthesis with a Conditional Generative Adversarial Network](https://mlsanity.com/paper/2007.14638/) (2020)
- [Operationally meaningful representations of physical systems in neural networks](https://mlsanity.com/paper/2001.00593/) (2020)
- [Three-dimensional microstructure generation using generative adversarial neural networks in the context of continuum micromechanics](https://mlsanity.com/paper/2206.01693/) (2022)

## Built on by (most cited first, 2 of 2)

- [A large language model-type architecture for high-dimensional molecular potential energy surfaces](https://mlsanity.com/paper/2412.03831/) (2024)
- [WeirNet: A Large-Scale 3D CFD Benchmark for Geometric Surrogate Modeling of Piano Key Weirs](https://mlsanity.com/paper/2602.20714/) (2026)

## Abstract (arXiv)

Traditional design cycles for new materials and assemblies have two fundamental drawbacks. The underlying physical relationships are often too complex to be precisely calculated and described. Aside from that, many unknown uncertainties, such as exact manufacturing parameters or materials composition, dominate the real assembly behavior. Machine learning (ML) methods overcome these fundamental limitations through data-driven learning. In addition, modern approaches can specifically increase system knowledge. Representation Learning allows the physical, and if necessary, even symbolic interpretation of the learned solution. In this way, the most complex physical relationships can be considered and quickly described. Furthermore, generative ML approaches can synthesize possible morphologies of the materials based on defined conditions to visualize the effects of uncertainties. This modern approach accelerates the design process for new materials and enables the prediction and interpretation of realistic materials behavior.