# AI-driven inverse design of materials: Past, present and future

arXiv: https://arxiv.org/abs/2411.09429 · HTML: https://mlsanity.com/paper/2411.09429/

## Key facts

- Cited by 10 papers in the map (data through 14 Oct 2026).
- Builds on 93 of its 418 references that are in the map.
- First posted on arXiv 14 Nov 2024.

## Builds on (most cited first, 30 of 93)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Deep Residual Learning for Image Recognition](https://mlsanity.com/paper/1512.03385/) (2015)
- [BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding](https://mlsanity.com/paper/1810.04805/) (2018)
- [Language Models are Few-Shot Learners](https://mlsanity.com/paper/2005.14165/) (2020)
- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [High-Resolution Image Synthesis with Latent Diffusion Models](https://mlsanity.com/paper/2112.10752/) (2021)
- [A Simple Framework for Contrastive Learning of Visual Representations](https://mlsanity.com/paper/2002.05709/) (2020)
- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Score-Based Generative Modeling through Stochastic Differential Equations](https://mlsanity.com/paper/2011.13456/) (2020)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [Hierarchical Text-Conditional Image Generation with CLIP Latents](https://mlsanity.com/paper/2204.06125/) (2022)
- [Inductive Representation Learning on Large Graphs](https://mlsanity.com/paper/1706.02216/) (2017)
- [Generative Modeling by Estimating Gradients of the Data Distribution](https://mlsanity.com/paper/1907.05600/) (2019)
- [A Comprehensive Survey on Graph Neural Networks](https://mlsanity.com/paper/1901.00596/) (2019)
- [Convolutional Neural Networks on Graphs with Fast Localized Spectral Filtering](https://mlsanity.com/paper/1606.09375/) (2016)
- [Barlow Twins: Self-Supervised Learning via Redundancy Reduction](https://mlsanity.com/paper/2103.03230/) (2021)
- [SciBERT: A Pretrained Language Model for Scientific Text](https://mlsanity.com/paper/1903.10676/) (2019)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds](https://mlsanity.com/paper/1802.08219/) (2018)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks](https://mlsanity.com/paper/2006.10503/) (2020)
- [SchNet: A continuous-filter convolutional neural network for modeling quantum interactions](https://mlsanity.com/paper/1706.08566/) (2017)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [Do Transformers Really Perform Bad for Graph Representation?](https://mlsanity.com/paper/2106.05234/) (2021)
- [Learning from Protein Structure with Geometric Vector Perceptrons](https://mlsanity.com/paper/2009.01411/) (2020)
- [DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking](https://mlsanity.com/paper/2210.01776/) (2022)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)

## Built on by (most cited first, 10 of 10)

- [A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools](https://mlsanity.com/paper/2506.20743/) (2025)
- [InvDesFlow-AL: active learning-based workflow for inverse design of functional materials](https://mlsanity.com/paper/2505.09203/) (2025)
- [Generative Models for Crystalline Materials](https://mlsanity.com/paper/2511.22652/) (2025)
- [PhononBench:A Large-Scale Phonon-Based Benchmark for Dynamical Stability in Crystal Generation](https://mlsanity.com/paper/2512.21227/) (2025)
- [Toward Knowledge-Guided AI for Inverse Design in Manufacturing: A Perspective on Domain, Physics, and Human-AI Synergy](https://mlsanity.com/paper/2506.00056/) (2025)
- [Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling](https://mlsanity.com/paper/2507.19799/) (2025)
- [Perovskite-R1: a domain-specialized large language model for intelligent discovery of precursor additives and experimental design](https://mlsanity.com/paper/2507.16307/) (2025)
- [High-temperature superconductivity in Li2AuH6 mediated by strong electron-phonon coupling under ambient pressure](https://mlsanity.com/paper/2501.12222/) (2025)
- [Probing Non-Equilibrium Grain Boundary Dynamics with XPCS and Domain-Adaptive Machine Learning](https://mlsanity.com/paper/2605.12194/) (2026)
- [LEAP: A closed-loop framework for perovskite precursor additive discovery](https://mlsanity.com/paper/2605.20242/) (2026)

## Abstract (arXiv)

The discovery of advanced materials is the cornerstone of human technological development and progress. The structures of materials and their corresponding properties are essentially the result of a complex interplay of multiple degrees of freedom such as lattice, charge, spin, symmetry, and topology. This poses significant challenges for the inverse design methods of materials. Humans have long explored new materials through a large number of experiments and proposed corresponding theoretical systems to predict new material properties and structures. With the improvement of computational power, researchers have gradually developed various electronic structure calculation methods, such as the density functional theory and high-throughput computational methods. Recently, the rapid development of artificial intelligence technology in the field of computer science has enabled the effective characterization of the implicit association between material properties and structures, thus opening up an efficient paradigm for the inverse design of functional materials. A significant progress has been made in inverse design of materials based on generative and discriminative models, attracting widespread attention from researchers. Considering this rapid technological progress, in this survey, we look back on the latest advancements in AI-driven inverse design of materials by introducing the background, key findings, and mainstream technological development routes. In addition, we summarize the remaining issues for future directions. This survey provides the latest overview of AI-driven inverse design of materials, which can serve as a useful resource for researchers.