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 1 of 2

1. NeurIPS 20244DBInfer: A 4D Benchmarking Toolbox for Graph-Centric Predictive Modeling on RDBs
2. NeurIPS 2024A probability contrastive learning framework for 3D molecular representation learning
3. NeurIPS 2024Advancing Spiking Neural Networks for Sequential Modeling with Central Pattern Generators
4. NeurIPS 2024Approximation Rate of the Transformer Architecture for Sequence Modeling
5. NeurIPS 2024AROMA: Preserving Spatial Structure for Latent PDE Modeling with Local Neural Fields
6. NeurIPS 2024Beyond Efficiency: Molecular Data Pruning for Enhanced Generalization
7. NeurIPS 2024Block Transformer: Global-to-Local Language Modeling for Fast Inference
8. NeurIPS 2024Bridging Geometric States via Geometric Diffusion Bridge
9. NeurIPS 2024Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation
10. NeurIPS 2024CODA: A Correlation-Oriented Disentanglement and Augmentation Modeling Scheme for Better Resisting Subpopulation Shifts
11. NeurIPS 2024Collaborative Cognitive Diagnosis with Disentangled Representation Learning for Learner Modeling
12. NeurIPS 2024CYCLO: Cyclic Graph Transformer Approach to Multi-Object Relationship Modeling in Aerial Videos
13. NeurIPS 2024Decision Mamba: Reinforcement Learning via Hybrid Selective Sequence Modeling
14. NeurIPS 2024Decomposable Transformer Point Processes
15. NeurIPS 2024Diffusion Forcing: Next-token Prediction Meets Full-Sequence Diffusion
16. NeurIPS 2024Discrete Flow Matching
17. NeurIPS 2024Discrete Modeling via Boundary Conditional Diffusion Processes
18. NeurIPS 2024EigenVI: score-based variational inference with orthogonal function expansions
19. NeurIPS 2024Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation
20. NeurIPS 2024ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation
21. NeurIPS 2024Exploring Molecular Pretraining Model at Scale
22. NeurIPS 2024eXponential FAmily Dynamical Systems (XFADS): Large-scale nonlinear Gaussian state-space modeling
23. NeurIPS 2024Extracting Training Data from Molecular Pre-trained Models
24. NeurIPS 2024Fisher Flow Matching for Generative Modeling over Discrete Data
25. NeurIPS 2024FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational Learning
26. NeurIPS 2024From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach
27. NeurIPS 2024From Transparent to Opaque: Rethinking Neural Implicit Surfaces with $\alpha$-NeuS
28. NeurIPS 2024Gated Slot Attention for Efficient Linear-Time Sequence Modeling
29. NeurIPS 2024GaussianCube: A Structured and Explicit Radiance Representation for 3D Generative Modeling
30. NeurIPS 2024Gene-Gene Relationship Modeling Based on Genetic Evidence for Single-Cell RNA-Seq Data Imputation
31. NeurIPS 2024Generalizable Implicit Motion Modeling for Video Frame Interpolation
32. NeurIPS 2024Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling
33. NeurIPS 2024Generative Modeling of Molecular Dynamics Trajectories
34. NeurIPS 2024Graph Diffusion Transformers for Multi-Conditional Molecular Generation
35. NeurIPS 2024I Don't Know: Explicit Modeling of Uncertainty with an [IDK] Token
36. NeurIPS 2024Instructor-inspired Machine Learning for Robust Molecular Property Prediction
37. NeurIPS 2024Jointly Modeling Inter- & Intra-Modality Dependencies for Multi-modal Learning
38. NeurIPS 2024Large Scale Transfer Learning for Tabular Data via Language Modeling
39. NeurIPS 2024Learning the Latent Causal Structure for Modeling Label Noise
40. NeurIPS 2024Learning to Decouple the Lights for 3D Face Texture Modeling
41. NeurIPS 2024Learning to Predict Structural Vibrations
42. NeurIPS 2024LG-VQ: Language-Guided Codebook Learning
43. NeurIPS 2024Light Unbalanced Optimal Transport
44. NeurIPS 2024Linguistic Collapse: Neural Collapse in (Large) Language Models
45. NeurIPS 2024LLaMo: Large Language Model-based Molecular Graph Assistant
46. NeurIPS 2024Mixture of Tokens: Continuous MoE through Cross-Example Aggregation
47. NeurIPS 2024MoEUT: Mixture-of-Experts Universal Transformers
48. NeurIPS 2024MoGenTS: Motion Generation based on Spatial-Temporal Joint Modeling
49. NeurIPS 2024Molecule Design by Latent Prompt Transformer
50. NeurIPS 2024Multistep Distillation of Diffusion Models via Moment 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.