Molecular Modeling papers, 2023–2026

Key findings

• Molecular Modeling went from 137 papers in 2023 to 373 in 2026, roughly 2.7x in three years.
• NeurIPS publishes the most Molecular Modeling work: 351 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 5 in 2023 to 59 in 2026.
• Among the 5 topics under Graph and Structured Data, it ranks #3 by 2026 paper count; the fastest grower in the group, Time Series, is up 3.2x versus 2.7x here.

Representative papers

Spread across years and venues so every edition shows up

• NeurIPS 2026Atomic Trajectory Modeling with State Space Models for Biomolecular Dynamics
• ICML 2026Controlled SDEs for Long-Horizon Motion Generation under Latent Decision Uncertainty
• ICLR 2026A Scalable Inter-edge Correlation Modeling in CopulaGNN for Link Sign Prediction
• CVPR 2026CARE A Molecular-Guided Foundation Model with Adaptive Region Modeling for
• NeurIPS 20253D-GSRD: 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding
• ICML 2025BAnG: Bidirectional Anchored Generation for Conditional RNA Design
• ICLR 20253D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modeling
• CVPR 2025Bridging Gait Recognition and Large Language Models Sequence Modeling
• NeurIPS 20244DBInfer: A 4D Benchmarking Toolbox for Graph-Centric Predictive Modeling on RDBs
• ICML 2024An amortized approach to non-linear mixed-effects modeling based on neural posterior estimation
• ICLR 2024$\texttt{NAISR}$: A 3D Neural Additive Model for Interpretable Shape Representation
• CVPR 2024EVS-assisted Joint Deblurring Rolling-Shutter Correction and Video Frame Interpolation through Sensor Inverse Modeling
• NeurIPS 2023Learning Invariant Molecular Representation in Latent Discrete Space
• ICML 2023Biases in Evaluation of Molecular Optimization Methods and Bias Reduction Strategies
• ICLR 2023$\mathcal{O}$-GNN: incorporating ring priors into molecular modeling
• CVPR 2023BAAM: Monocular 3D Pose and Shape Reconstruction With Bi-Contextual Attention Module and Attention-Guided Modeling
• NeurIPS 2026CausalBind: Causal Modeling and Learning for Protein-Molecule Virtual Screening
• ICML 2026Efficient Continuous-Depth Modeling with GRU Equivalents
• ICLR 2026Anime-Ready: Controllable 3D Anime Character Generation with Body-Aligned Component-Wise Garment Modeling
• CVPR 2026Continuous Exposure-Time Modeling for Realistic Atmospheric Turbulence Synthesis

All Molecular Modeling papers

321 papers, page 2 of 7

51. ICLR 2025AssembleFlow: Rigid Flow Matching with Inertial Frames for Molecular Assembly
52. ICLR 2025Beyond Single Concept Vector: Modeling Concept Subspace in LLMs with Gaussian Distribution
53. ICLR 2025BLEND: Behavior-guided Neural Population Dynamics Modeling via Privileged Knowledge Distillation
54. ICLR 2025BRAID: Input-driven Nonlinear Dynamical Modeling of Neural-Behavioral Data
55. ICLR 2025CFD: Learning Generalized Molecular Representation via Concept-Enhanced Feedback Disentanglement
56. ICLR 2025Chunk-Distilled Language Modeling
57. ICLR 2025Circuit Representation Learning with Masked Gate Modeling and Verilog-AIG Alignment
58. ICLR 2025CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic Screening
59. ICLR 2025Conformal Generative Modeling with Improved Sample Efficiency through Sequential Greedy Filtering
60. ICLR 2025Correlation and Navigation in the Vocabulary Key Representation Space of Language Models
61. ICLR 2025Counterfactual Generative Modeling with Variational Causal Inference
62. ICLR 2025Ctrl-U: Robust Conditional Image Generation via Uncertainty-aware Reward Modeling
63. ICLR 2025Curriculum-aware Training for Discriminating Molecular Property Prediction Models
64. ICLR 2025Data Mixing Laws: Optimizing Data Mixtures by Predicting Language Modeling Performance
65. ICLR 2025DeciMamba: Exploring the Length Extrapolation Potential of Mamba
66. ICLR 2025Deep Signature: Characterization of Large-Scale Molecular Dynamics
67. ICLR 2025DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-based 3D Molecular Pre-training
68. ICLR 2025Differential Transformer
69. ICLR 2025Diffusion Generative Modeling for Spatially Resolved Gene Expression Inference from Histology Images
70. ICLR 2025Discrete Diffusion Schrödinger Bridge Matching for Graph Transformation
71. ICLR 2025E(3)-equivariant models cannot learn chirality: Field-based molecular generation
72. ICLR 2025E(n) Equivariant Topological Neural Networks
73. ICLR 2025Efficient Evolutionary Search Over Chemical Space with Large Language Models
74. ICLR 2025Equivariant Masked Position Prediction for Efficient Molecular Representation
75. ICLR 2025Forgetting Transformer: Softmax Attention with a Forget Gate
76. ICLR 2025Framer: Interactive Frame Interpolation
77. ICLR 2025Gaussian-Based Instance-Adaptive Intensity Modeling for Point-Supervised Facial Expression Spotting
78. ICLR 2025Generative Verifiers: Reward Modeling as Next-Token Prediction
79. ICLR 2025Generator Matching: Generative modeling with arbitrary Markov processes
80. ICLR 2025GridMix: Exploring Spatial Modulation for Neural Fields in PDE Modeling
81. ICLR 2025Group Ligands Docking to Protein Pockets
82. ICLR 2025HELM: Hierarchical Encoding for mRNA Language Modeling
83. ICLR 2025HGM³: Hierarchical Generative Masked Motion Modeling with Hard Token Mining
84. ICLR 2025InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization
85. ICLR 2025Iterative Substructure Extraction for Molecular Relational Learning with Interactive Graph Information Bottleneck
86. ICLR 2025Learning Molecular Representation in a Cell
87. ICLR 2025LICO: Large Language Models for In-Context Molecular Optimization
88. ICLR 2025Limits of Deep Learning: Sequence Modeling through the Lens of Complexity Theory
89. ICLR 2025MADGEN: Mass-Spec attends to De Novo Molecular generation
90. ICLR 2025MamKO: Mamba-based Koopman operator for modeling and predictive control
91. ICLR 2025Model-based Offline Reinforcement Learning with Lower Expectile Q-Learning
92. ICLR 2025Modeling Complex System Dynamics with Flow Matching Across Time and Conditions
93. ICLR 2025MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
94. ICLR 2025Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning
95. ICLR 2025NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation
96. ICLR 2025On Discriminative Probabilistic Modeling for Self-Supervised Representation Learning
97. ICLR 2025On the Benefits of Memory for Modeling Time-Dependent PDEs
98. ICLR 2025PAL: Sample-Efficient Personalized Reward Modeling for Pluralistic Alignment
99. ICLR 2025Perm: A Parametric Representation for Multi-Style 3D Hair Modeling
100. ICLR 2025PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching

FAQ

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

1,038 in total: 137 in 2023, 207 in 2024, 321 in 2025, 373 in 2026.

How many Molecular Modeling papers are at NeurIPS 2026?

NeurIPS 2026 has 114 Molecular Modeling papers, versus 132 the year before.

How many Molecular Modeling papers are at ICLR 2026?

ICLR 2026 has 90 Molecular Modeling papers, versus 80 the year before.

How many Molecular Modeling papers are at ICML 2026?

ICML 2026 has 107 Molecular Modeling papers, versus 63 the year before.

How many Molecular Modeling papers are at CVPR 2026?

CVPR 2026 has 62 Molecular Modeling papers, versus 46 the year before.

Which conference publishes the most Molecular Modeling papers?

NeurIPS, with 351 papers from 2023 to 2026.