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

208 papers, page 2 of 5

51. NeurIPS 2026Causal discovery needs explicit epistemic standards
52. NeurIPS 2026CausalTab: Pretraining Across Causal Environments for Tabular Causal Discovery
53. NeurIPS 2026Contrastive Discovery: Open-Ended Scientific Discovery over Competing Explanations
54. NeurIPS 2026Cross-Model Circuit Discovery
55. NeurIPS 2026Crosscoding Through Time: Sparse Feature Discovery Across Sequence Positions
56. NeurIPS 2026CruxBench: A Benchmark of Information Discovery
57. NeurIPS 2026Deep-Koopman-KANDy: Dictionary Discovery for Deep-Koopman Operators with Kolmogorov-Arnold Networks for Dynamics
58. NeurIPS 2026DrugSAGE: Self-evolving Agent Experience for Efficient State-of-the-Art Drug Discovery
59. NeurIPS 2026Fiedler-Regularized Causal Discovery for Sparse Connected DAGs
60. NeurIPS 2026Finite Resources False Discovery Rate Control on Structured Hypothesis Spaces
61. NeurIPS 2026From I/O to Code with Discovery Agent
62. NeurIPS 2026Hodge Laplacian Quasi-Harmonic Flows for Option Discovery
63. NeurIPS 2026HyperTree: Scalable Unsupervised Hierarchy Discovery in Hyperbolic Space
64. NeurIPS 2026Improving constraint-based discovery with robust propagation and LLM priors
65. NeurIPS 2026LEIA: Learned Environment for Interactive Architected Materials
66. NeurIPS 2026Mapping Uncharted Symmetries: Machine Discovery in Combinatorics
67. NeurIPS 2026MaterialsSaddles: 34 Million Transition States and a Flow-Matching Saddle-Point Predictor for Materials
68. NeurIPS 2026MOOD: Benchmarking Post-Hoc OOD Detection for Materials Property Prediction
69. NeurIPS 2026NORMA: Norm-Guided Explanation Subgraph Discovery
70. NeurIPS 2026Offline Materials Optimization with CliqueFlowmer
71. NeurIPS 2026PAIR-CI: Calibrated Conditional Independence Testing for Causal Discovery with Incomplete Data
72. NeurIPS 2026Preserving DEG Rankings for Gene Discovery in Histology-Based Spatial Gene Expression Prediction
73. NeurIPS 2026SciResearchBench: Benchmarking AI Agents on Complex Scientific Literature Discovery
74. NeurIPS 2026Seen-Constrained Model-Order Selection for Unknown-$K$ Generalized Category Discovery
75. NeurIPS 2026Self-Supervised Keyframe Discovery for Horizon-Invariant Behavior Cloning
76. NeurIPS 2026TagBO: LLM-Driven Task-Aware Graph Bayesian Optimization for Scientific Discovery
77. NeurIPS 2026Weather-Robust Cross-View Geo-Localization via Prototype-Based Semantic Part Discovery
78. CVPR 2025Adaptive Part Learning for Fine-Grained Generalized Category Discovery: A Plug-and-Play Enhancement
79. CVPR 2025AnomalyNCD: Towards Novel Anomaly Class Discovery in Industrial Scenarios
80. CVPR 2025DiSciPLE: Learning Interpretable Programs for Scientific Visual Discovery
81. CVPR 2025Factored-NeuS: Reconstructing Surfaces, Illumination, and Materials of Possibly Glossy Objects
82. CVPR 2025Hyperbolic Category Discovery
83. CVPR 2025Joint Out-of-Distribution Filtering and Data Discovery Active Learning
84. CVPR 2025Less Attention is More: Prompt Transformer for Generalized Category Discovery
85. CVPR 2025LIRM: Large Inverse Rendering Model for Progressive Reconstruction of Shape, Materials and View-dependent Radiance Fields
86. CVPR 2025Material Anything: Generating Materials for Any 3D Object via Diffusion
87. CVPR 2025Multi-modal Contrastive Learning with Negative Sampling Calibration for Phenotypic Drug Discovery
88. CVPR 2025Towards Human-Understandable Multi-Dimensional Concept Discovery
89. CVPR 2025UNICL-SAM: Uncertainty-Driven In-Context Segmentation with Part Prototype Discovery
90. CVPR 2025Unsupervised Discovery of Facial Landmarks and Head Pose
91. ICLR 2025A Skewness-Based Criterion for Addressing Heteroscedastic Noise in Causal Discovery
92. ICLR 2025Conditional Testing based on Localized Conformal $p$-values
93. ICLR 2025DebGCD: Debiased Learning with Distribution Guidance for Generalized Category Discovery
94. ICLR 2025Designing Mechanical Meta-Materials by Learning Equivariant Flows
95. ICLR 2025ECD: A Machine Learning Benchmark for Predicting Enhanced-Precision Electronic Charge Density in Crystalline Inorganic Materials
96. ICLR 2025Efficient Automated Circuit Discovery in Transformers using Contextual Decomposition
97. ICLR 2025HiLo: A Learning Framework for Generalized Category Discovery Robust to Domain Shifts
98. ICLR 2025MatExpert: Decomposing Materials Discovery By Mimicking Human Experts
99. ICLR 2025SimXRD-4M: Big Simulated X-ray Diffraction Data and Crystal Symmetry Classification Benchmark
100. ICLR 2025SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models

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.