Materials Discovery papers, 2023–2026

Key findings

• Materials Discovery went from 30 papers in 2023 to 77 in 2026, roughly 2.6x in three years.
• ICML publishes the most Materials Discovery work: 70 papers from 2023 to 2026, 34% of the four-venue total.
• The fastest-growing overlap is with Applications · chemistry physics and earth sciences: papers tagged with both rose from 1 in 2023 to 8 in 2026.
• Among the 5 topics under Climate and Physical Sciences, it ranks #3 by 2026 paper count; the fastest grower in the group, Weather Forecasting, is up 6.1x versus 2.6x here.

Representative papers

Spread across years and venues so every edition shows up

• NeurIPS 2026AMGenC: Generating Charge Balanced Amorphous Materials
• ICML 2026Adaptive Symmetry Discovery for Dynamical System Identification
• ICLR 2026Bures Generalized Category Discovery
• CVPR 2026TAR Token-Aware Refinement for Fine-grained Generalized Category Discovery
• NeurIPS 2025Generalized Category Discovery under Domain Shift: A Frequency Domain Perspective
• ICML 2025Neural Discovery in Mathematics: Do Machines Dream of Colored Planes?
• ICLR 2025DebGCD: Debiased Learning with Distribution Guidance for Generalized Category Discovery
• CVPR 2025Adaptive Part Learning for Fine-Grained Generalized Category Discovery: A Plug-and-Play Enhancement
• NeurIPS 2024WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking
• ICML 2024Amortized Equation Discovery in Hybrid Dynamical Systems
• ICLR 2024Towards Faithful Explanations: Boosting Rationalization with Shortcuts Discovery
• CVPR 2024Eclipse: Disambiguating Illumination and Materials using Unintended Shadows
• NeurIPS 2023An Optimization-based Approach To Node Role Discovery in Networks: Approximating Equitable Partitions
• ICML 2023Deep Temporal Sets with Evidential Reinforced Attentions for Unique Behavioral Pattern Discovery
• ICLR 2023Improving the imputation of missing data with Markov Blanket discovery
• CVPR 2023Bootstrap Your Own Prior: Towards Distribution-Agnostic Novel Class Discovery
• NeurIPS 2026Ballad: Bandit-Based LLM Routing for Automated Heuristic Discovery
• ICML 2026CURE: Consistency-under-Unified Semantic Regularization for Generalized Category Discovery
• ICLR 2026From Concepts to Components: Concept-Agnostic Attention Module Discovery in Transformers
• CVPR 2026Decouple Your Discovery and Memory in Continual Generalized Category Discovery

All Materials Discovery papers

34 papers, page 1 of 1

1. ICLR 2026Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials
2. ICLR 2026Bures Generalized Category Discovery
3. ICLR 2026Causal Discovery in the Wild: A Voting-Theoretic Ensemble Approach
4. ICLR 2026Causal Discovery via Quantile Partial Effect
5. ICLR 2026Disentangled representation learning through unsupervised symmetry group discovery
6. ICLR 2026From atom to space: A region-based readout function for spatial properties of materials
7. ICLR 2026From Concepts to Components: Concept-Agnostic Attention Module Discovery in Transformers
8. ICLR 2026HSG-12M: A Large-Scale Benchmark of Spatial Multigraphs from the Energy Spectra of Non-Hermitian Crystals
9. ICLR 2026LLEMA: Accelerating Materials Design via LLM-Guided Evolutionary Search
10. ICLR 2026RECON: Robust symmetry discovery via Explicit Canonical Orientation Normalization
11. ICLR 2026SpectralGCD: Spectral Concept Selection and Cross-modal Representation Learning for Generalized Category Discovery
12. ICLR 2025A Skewness-Based Criterion for Addressing Heteroscedastic Noise in Causal Discovery
13. ICLR 2025Conditional Testing based on Localized Conformal $p$-values
14. ICLR 2025DebGCD: Debiased Learning with Distribution Guidance for Generalized Category Discovery
15. ICLR 2025Designing Mechanical Meta-Materials by Learning Equivariant Flows
16. ICLR 2025ECD: A Machine Learning Benchmark for Predicting Enhanced-Precision Electronic Charge Density in Crystalline Inorganic Materials
17. ICLR 2025Efficient Automated Circuit Discovery in Transformers using Contextual Decomposition
18. ICLR 2025HiLo: A Learning Framework for Generalized Category Discovery Robust to Domain Shifts
19. ICLR 2025MatExpert: Decomposing Materials Discovery By Mimicking Human Experts
20. ICLR 2025SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystal Symmetry Classification Benchmark
21. ICLR 2025SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
22. ICLR 2025The Ramanujan Library - Automated Discovery on the Hypergraph of Integer Relations
23. ICLR 2025When Selection Meets Intervention: Additional Complexities in Causal Discovery
24. ICLR 2024A Versatile Causal Discovery Framework to Allow Causally-Related Hidden Variables
25. ICLR 2024CoLiDE: Concomitant Linear DAG Estimation
26. ICLR 2024Federated Causal Discovery from Heterogeneous Data
27. ICLR 2024ODE Discovery for Longitudinal Heterogeneous Treatment Effects Inference
28. ICLR 2024One-hot Generalized Linear Model for Switching Brain State Discovery
29. ICLR 2024Scalable Diffusion for Materials Generation
30. ICLR 2024Towards Faithful Explanations: Boosting Rationalization with Shortcuts Discovery
31. ICLR 2023Context-enriched molecule representations improve few-shot drug discovery
32. ICLR 2023DAG Learning on the Permutahedron
33. ICLR 2023Improving the imputation of missing data with Markov Blanket discovery
34. ICLR 2023Neuroevolution is a Competitive Alternative to Reinforcement Learning for Skill Discovery

FAQ

How many Materials Discovery papers were published at NeurIPS, ICLR, ICML and CVPR from 2023 to 2026?

208 in total: 30 in 2023, 48 in 2024, 53 in 2025, 77 in 2026.

How many Materials Discovery papers are at NeurIPS 2026?

NeurIPS 2026 has 33 Materials Discovery papers, versus 15 the year before.

How many Materials Discovery papers are at ICLR 2026?

ICLR 2026 has 11 Materials Discovery papers, versus 12 the year before.

How many Materials Discovery papers are at ICML 2026?

ICML 2026 has 27 Materials Discovery papers, versus 13 the year before.

How many Materials Discovery papers are at CVPR 2026?

CVPR 2026 has 6 Materials Discovery papers, versus 13 the year before.

Which conference publishes the most Materials Discovery papers?

ICML, with 70 papers from 2023 to 2026.