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

78 papers, page 2 of 2

51. NeurIPS 2024Neural P$^3$M: A Long-Range Interaction Modeling Enhancer for Geometric GNNs
52. NeurIPS 2024On the Identifiability of Hybrid Deep Generative Models: Meta-Learning as a Solution
53. NeurIPS 2024On the Power of Decision Trees in Auto-Regressive Language Modeling
54. NeurIPS 2024Optimal Transport-based Labor-free Text Prompt Modeling for Sketch Re-identification
55. NeurIPS 2024Orchid: Flexible and Data-Dependent Convolution for Sequence Modeling
56. NeurIPS 2024Paloma: A Benchmark for Evaluating Language Model Fit
57. NeurIPS 2024Physics-Informed Regularization for Domain-Agnostic Dynamical System Modeling
58. NeurIPS 2024Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction
59. NeurIPS 2024ProSST: Protein Language Modeling with Quantized Structure and Disentangled Attention
60. NeurIPS 2024Protein-Nucleic Acid Complex Modeling with Frame Averaging Transformer
61. NeurIPS 2024ProtGO: Function-Guided Protein Modeling for Unified Representation Learning
62. NeurIPS 2024ProvNeRF: Modeling per Point Provenance in NeRFs as a Stochastic Field
63. NeurIPS 2024PURE: Prompt Evolution with Graph ODE for Out-of-distribution Fluid Dynamics Modeling
64. NeurIPS 2024RCDN: Towards Robust Camera-Insensitivity Collaborative Perception via Dynamic Feature-based 3D Neural Modeling
65. NeurIPS 2024RGFN: Synthesizable Molecular Generation Using GFlowNets
66. NeurIPS 2024Rule Extrapolation in Language Modeling: A Study of Compositional Generalization on OOD Prompts
67. NeurIPS 2024SDformer: Similarity-driven Discrete Transformer For Time Series Generation
68. NeurIPS 2024Semantic Routing via Autoregressive Modeling
69. NeurIPS 2024ShowMaker: Creating High-Fidelity 2D Human Video via Fine-Grained Diffusion Modeling
70. NeurIPS 2024SpaceByte: Towards Deleting Tokenization from Large Language Modeling
71. NeurIPS 2024Sparse Bayesian Generative Modeling for Compressive Sensing
72. NeurIPS 2024Stability and Generalizability in SDE Diffusion Models with Measure-Preserving Dynamics
73. NeurIPS 2024SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning
74. NeurIPS 2024Testing Calibration in Nearly-Linear Time
75. NeurIPS 2024Understanding the Expressive Power and Mechanisms of Transformer for Sequence Modeling
76. NeurIPS 2024Unified Guidance for Geometry-Conditioned Molecular Generation
77. NeurIPS 2024Unleashing the Denoising Capability of Diffusion Prior for Solving Inverse Problems
78. NeurIPS 2024Variational Flow Matching for Graph Generation

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.