# Learning Materials Properties from Scarce Labels and Unlabeled Crystals

arXiv: https://arxiv.org/abs/2608.30682 · HTML: https://mlsanity.com/paper/2608.30682/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 14 of its 32 references that are in the map.
- First posted on arXiv 31 Aug 2026.

## Builds on (most cited first, 14 of 14)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [FixMatch: Simplifying Semi-Supervised Learning with Consistency and Confidence](https://mlsanity.com/paper/2001.07685/) (2020)
- [MixMatch: A Holistic Approach to Semi-Supervised Learning](https://mlsanity.com/paper/1905.02249/) (2019)
- [WILDS: A Benchmark of in-the-Wild Distribution Shifts](https://mlsanity.com/paper/2012.07421/) (2020)
- [Unsupervised Data Augmentation for Consistency Training](https://mlsanity.com/paper/1904.12848/) (2019)
- [Temporal Ensembling for Semi-Supervised Learning](https://mlsanity.com/paper/1610.02242/) (2016)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs](https://mlsanity.com/paper/2206.11990/) (2022)
- [Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules](https://mlsanity.com/paper/2011.14115/) (2020)
- [TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials](https://mlsanity.com/paper/2202.02541/) (2022)
- [RankUp: Boosting Semi-Supervised Regression with an Auxiliary Ranking Classifier](https://mlsanity.com/paper/2410.22124/) (2024)

## Abstract (arXiv)

Learning materials properties from scarce labels and unlabeled crystals is a central challenge for data-driven materials discovery. We present SemiMat, a controlled benchmark for semi-supervised materials property regression, and MatRank, a reliability-weighted objective for continuous pseudo-label uncertainty. SemiMat fixes labeled and unlabeled crystal inputs, graph-backbone interfaces, validation-only checkpoint selection, held-out test reporting, normalized MAE (NMAE), and method-rank summaries across six scarce-label tasks, four graph backbones, and five predefined split runs. MatRank builds pseudo-targets from labeled anchors, weights them by local reliability and weak-prediction agreement, trains weak and strong graph views consistently, and adds ranking signals so that unlabeled crystals shape both values and candidate order. Across the retained 24 backbone-task blocks, one fixed MatRank objective gives the lowest aggregate held-out test NMAE (0.896) and best average method rank (2.208). The component, OOD, and generated-pool diagnostics identify where the gain is reliable and where further screening evaluation remains necessary. Code is available at https://github.com/littlepeachs/SemiMat.