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

77 papers, page 1 of 2

1. CVPR 2026A Polynomial Chaos Framework for Causal Discovery in Nonlinear Uncertain
2. CVPR 2026Decouple Your Discovery and Memory in Continual Generalized Category Discovery
3. CVPR 2026Differences That Matter Auditing Models for Capability Gap Discovery and
4. CVPR 2026Learning Like Humans Analogical Concept Learning for Generalized Category Discovery
5. CVPR 2026Seeing Through the Shift Causality-Inspired Robust Generalized Category Discovery
6. CVPR 2026TAR Token-Aware Refinement for Fine-grained Generalized Category Discovery
7. ICLR 2026Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials
8. ICLR 2026Bures Generalized Category Discovery
9. ICLR 2026Causal Discovery in the Wild: A Voting-Theoretic Ensemble Approach
10. ICLR 2026Causal Discovery via Quantile Partial Effect
11. ICLR 2026Disentangled representation learning through unsupervised symmetry group discovery
12. ICLR 2026From atom to space: A region-based readout function for spatial properties of materials
13. ICLR 2026From Concepts to Components: Concept-Agnostic Attention Module Discovery in Transformers
14. ICLR 2026HSG-12M: A Large-Scale Benchmark of Spatial Multigraphs from the Energy Spectra of Non-Hermitian Crystals
15. ICLR 2026LLEMA: Accelerating Materials Design via LLM-Guided Evolutionary Search
16. ICLR 2026RECON: Robust symmetry discovery via Explicit Canonical Orientation Normalization
17. ICLR 2026SpectralGCD: Spectral Concept Selection and Cross-modal Representation Learning for Generalized Category Discovery
18. ICML 2026Adaptive Symmetry Discovery for Dynamical System Identification
19. ICML 2026Automatic Pruning Discovery for Large Language Models
20. ICML 2026CauScale: Neural Causal Discovery at Scale
21. ICML 2026CB-SLICE: Concept-Based Interpretable Error Slice Discovery
22. ICML 2026COLLIE: Guiding Skill Discovery in Semantically Coherent Latent Space
23. ICML 2026Coordinated Disentanglement with Iterative Mode Discovery Under Hidden Correlations
24. ICML 2026CURE: Consistency-under-Unified Semantic Regularization for Generalized Category Discovery
25. ICML 2026DeltaEvolve: Accelerating Scientific Discovery through Momentum-Driven Evolution
26. ICML 2026Discovering Symmetry Groups with Flow Matching
27. ICML 2026Equivariant Covariance Tensors: Guaranteed SPD Uncertainty for Tensor-Valued Geometric Learning
28. ICML 2026Game-Theoretic Co-Evolution for LLM-Based Heuristic Discovery
29. ICML 2026Generalized Boundary FDR Control under Arbitrary Dependence: An Approach on Closure Principle
30. ICML 2026Global Directional Priors with Local Statistical Validation for Scalable Causal Discovery
31. ICML 2026Global Plane Waves from Local Gaussians: Periodic Charge Densities in a Blink
32. ICML 2026Identifying Latent Concepts and Structures for Generalized Category Discovery
33. ICML 2026Interpretable Discovery of One-parameter Subgroups: A Modular Framework for Elliptical, Hyperbolic, and Parabolic Symmetries
34. ICML 2026MADE: Benchmark Environments for Closed-Loop Materials Discovery
35. ICML 2026Many Needles in a Haystack: Active Hit Discovery for Perturbation Experiments
36. ICML 2026One Intervention per Component is Enough: Towards Identifiability in Linear Stochastic Dynamics from Steady State
37. ICML 2026Open Materials Generation with Inference-Time Reinforcement Learning
38. ICML 2026PartCo: Part-Level Correspondence Priors Enhance Category Discovery
39. ICML 2026Principle-Evolvable Scientific Discovery via Uncertainty Minimization
40. ICML 2026Reliable Confidence Alignment for Generalized Category Discovery
41. ICML 2026Root Cause Analysis of Failures in Microservices via Bayesian Root Cause Discovery
42. ICML 2026Skewness-Robust Causal Discovery in Location-Scale Noise Models
43. ICML 2026Subgroup Discovery with the Cox Model
44. ICML 2026Towards Completeness in Causal Discovery from Soft Interventions with Known Targets
45. NeurIPS 2026Active Flow Expansion for Out-of-Distribution Discovery: from Theory to Molecules
46. NeurIPS 2026AI for Drug Discovery Models Often Do Not Learn as Expected and How to Diagnose These Failure Modes
47. NeurIPS 2026AIRA-Compose: Agentic Discovery of Neural Architectures
48. NeurIPS 2026AMGenC: Generating Charge Balanced Amorphous Materials
49. NeurIPS 2026Ballad: Bandit-Based LLM Routing for Automated Heuristic Discovery
50. NeurIPS 2026Causal Discovery from Unseen Environments

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.