# Offline Materials Optimization with CliqueFlowmer

arXiv: https://arxiv.org/abs/2603.06082 · HTML: https://mlsanity.com/paper/2603.06082/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 37 of its 73 references that are in the map.
- First posted on arXiv 6 Mar 2026.

## Builds on (most cited first, 30 of 37)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [Scalable Diffusion Models with Transformers](https://mlsanity.com/paper/2212.09748/) (2022)
- [Classifier-Free Diffusion Guidance](https://mlsanity.com/paper/2207.12598/) (2022)
- [Flow Matching for Generative Modeling](https://mlsanity.com/paper/2210.02747/) (2022)
- [Layer Normalization](https://mlsanity.com/paper/1607.06450/) (2016)
- [Scaling Rectified Flow Transformers for High-Resolution Image Synthesis](https://mlsanity.com/paper/2403.03206/) (2024)
- [Gaussian Error Linear Units (GELUs)](https://mlsanity.com/paper/1606.08415/) (2016)
- [Gemini 1.5: Unlocking multimodal understanding across millions of tokens of context](https://mlsanity.com/paper/2403.05530/) (2024)
- [Decoupled Weight Decay Regularization](https://mlsanity.com/paper/1711.05101/) (2017)
- [Conservative Q-Learning for Offline Reinforcement Learning](https://mlsanity.com/paper/2006.04779/) (2020)
- [Google's Neural Machine Translation System: Bridging the Gap between Human and Machine Translation](https://mlsanity.com/paper/1609.08144/) (2016)
- [D4RL: Datasets for Deep Data-Driven Reinforcement Learning](https://mlsanity.com/paper/2004.07219/) (2020)
- [Evolution Strategies as a Scalable Alternative to Reinforcement Learning](https://mlsanity.com/paper/1703.03864/) (2017)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [Crystal Structure Prediction by Joint Equivariant Diffusion](https://mlsanity.com/paper/2309.04475/) (2023)
- [Derivative-Free Guidance in Continuous and Discrete Diffusion Models with Soft Value-Based Decoding](https://mlsanity.com/paper/2408.08252/) (2024)
- [FlowMM: Generating Materials with Riemannian Flow Matching](https://mlsanity.com/paper/2406.04713/) (2024)
- [MatterGen: a generative model for inorganic materials design](https://mlsanity.com/paper/2312.03687/) (2023)
- [Design-Bench: Benchmarks for Data-Driven Offline Model-Based Optimization](https://mlsanity.com/paper/2202.08450/) (2022)
- [Conservative Objective Models for Effective Offline Model-Based Optimization](https://mlsanity.com/paper/2107.06882/) (2021)
- [Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching](https://mlsanity.com/paper/2504.11713/) (2025)
- [Model Inversion Networks for Model-Based Optimization](https://mlsanity.com/paper/1912.13464/) (2019)
- [All-atom Diffusion Transformers: Unified generative modelling of molecules and materials](https://mlsanity.com/paper/2503.03965/) (2025)
- [Space Group Constrained Crystal Generation](https://mlsanity.com/paper/2402.03992/) (2024)
- [Space Group Informed Transformer for Crystalline Materials Generation](https://mlsanity.com/paper/2403.15734/) (2024)
- [Scalable Equilibrium Sampling with Sequential Boltzmann Generators](https://mlsanity.com/paper/2502.18462/) (2025)
- [Data-Driven Offline Optimization For Architecting Hardware Accelerators](https://mlsanity.com/paper/2110.11346/) (2021)
- [Bridging Model-Based Optimization and Generative Modeling via Conservative Fine-Tuning of Diffusion Models](https://mlsanity.com/paper/2405.19673/) (2024)

## Abstract (arXiv)

Recent advances in deep learning inspired neural network-based approaches to computational materials discovery (CMD). A plethora of problems in this field involve finding materials that optimize a target property. Nevertheless, the increasingly popular generative modeling methods are ineffective at boldly exploring attractive regions of the materials space due to their maximum likelihood training. In this work, we offer an alternative CMD technique based on offline model-based optimization (MBO) that fuses direct optimization of a target material property into generation. To that end, we introduce a domain-specific model, dubbed CliqueFlowmer, that incorporates recent advances of clique-based MBO into transformer and flow generation. We validate this model's optimization abilities and show that materials it produces strongly outperform those from generative baselines. To support specialized materials discovery applications and broader interdisciplinary research, we release our code, model weights, and additional project resources at https://github.com/znowu/CliqueFlowmer, https://colab.research.google.com/drive/1usUg7zezFkcYHlm2MdYwZUNJXf_YkWnY?usp=sharing, and https://x.com/kuba_AI/status/2033382617442345321.