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

90 papers, page 1 of 2

1. ICLR 20263DCS: Datasets and Benchmark for Evaluating Conformational Sensitivity in Molecular Representations
2. ICLR 2026A Genetic Algorithm for Navigating Synthesizable Molecular Spaces
3. ICLR 2026A Resolution-Agnostic Geometric Transformer for Chromosome Modeling Using Inertial Frame
4. ICLR 2026A Scalable Inter-edge Correlation Modeling in CopulaGNN for Link Sign Prediction
5. ICLR 2026A Two-Phase Deep Learning Framework for Adaptive Time-Stepping in High-Speed Flow Modeling
6. ICLR 2026Accelerating Benchmarking of Functional Connectivity Modeling via Structure-aware Core-set Selection
7. ICLR 2026Align Your Structures: Generating Trajectories with Structure Pretraining for Molecular Dynamics
8. ICLR 2026Anime-Ready: Controllable 3D Anime Character Generation with Body-Aligned Component-Wise Garment Modeling
9. ICLR 2026AntigenLM: Structure-Aware DNA Language Modeling for Influenza
10. ICLR 2026Are Global Dependencies Necessary? Scalable Time Series Forecasting via Local Cross-Variate Modeling
11. ICLR 2026Atomic HINs: Entity-Attribute Duality for Heterogeneous Graph Modeling
12. ICLR 2026Beyond Binary Preferences: A Principled Framework for Reward Modeling with Ordinal Feedback
13. ICLR 2026Beyond Pairwise: Empowering LLM Alignment With (Ranked) Choice Modeling
14. ICLR 2026ByteFlow: Language Modeling through Adaptive Byte Compression without a Tokenizer
15. ICLR 2026Chessformer: A Unified Architecture for Chess Modeling
16. ICLR 2026Controllable Sequence Editing for Biological and Clinical Trajectories
17. ICLR 2026ConvT3: Structured State Kernels for Convolutional State Space Models
18. ICLR 2026CORDS - Continuous Representations of Discrete Structures
19. ICLR 2026Dynamic Chunking for End-to-End Hierarchical Sequence Modeling
20. ICLR 2026Enhancing Diffusion-Based Sampling with Molecular Collective Variables
21. ICLR 2026Enhancing Molecular Property Predictions by Learning from Bond Modelling and Interactions
22. ICLR 2026Entropy-Guided Dynamic Tokens for Graph-LLM Alignment in Molecular Understanding
23. ICLR 2026Explainable Mixture Models through Differentiable Rule Learning
24. ICLR 2026FACET: A Fragment-Aware Conformer Ensemble Transformer
25. ICLR 2026FantasyWorld: Geometry-Consistent World Modeling via Unified Video and 3D Prediction
26. ICLR 2026Flow Along the $K$-Amplitude for Generative Modeling
27. ICLR 2026Free Energy Mixer
28. ICLR 2026GAGA: Gaussianity-Aware Gaussian Approximation for Efficient 3D Molecular Generation
29. ICLR 2026Generative Modeling from Black-Box Corruptions via Self-Consistent Stochastic Interpolants
30. ICLR 2026Geometry Forcing: Marrying Video Diffusion and 3D Representation for Consistent World Modeling
31. ICLR 2026Graph Diffusion Transformers are In-Context Molecular Designers
32. ICLR 2026h-MINT: Modeling Pocket-Ligand Binding with Hierarchical Molecular Interaction Network
33. ICLR 2026HAMLET: Hyperadaptive Agent-based Modeling for Live Embodied Theatrics
34. ICLR 2026Hierarchical Multi-Scale Molecular Conformer Generation with Structural Awareness
35. ICLR 2026HLD: Approximate Hierarchical Linguistic Distribution Modeling for LLM-Generated Text Detection
36. ICLR 2026I2Mole: Interaction-aware Invariant Molecular Learning For Generalizable Property Prediction
37. ICLR 2026Laplacian Multi-scale Flow Matching for Generative Modeling
38. ICLR 2026Latent Particle World Models: Self-supervised Object-centric Stochastic Dynamics Modeling
39. ICLR 2026Learning Collective Variables from BioEmu with Time-Lagged Generation
40. ICLR 2026Learning Flexible Forward Trajectories for Masked Molecular Diffusion
41. ICLR 2026Learning Molecular Chirality via Chiral Determinant Kernels
42. ICLR 2026Long-range Modeling and Processing of Multimodal Event Sequences
43. ICLR 2026Mamba-3: Improved Sequence Modeling using State Space Principles
44. ICLR 2026MarS-FM: Generative Modeling of Molecular Dynamics via Markov State Models
45. ICLR 2026MATHMO: Automated Mathematical Modeling Through Adaptive Search
46. ICLR 2026MesaNet: Sequence Modeling by Locally Optimal Test-Time Training
47. ICLR 2026Micro-Macro Coupled Koopman Modeling on Graph for Traffic Flow Prediction
48. ICLR 2026Modeling Interference for Treatment Effect Estimation in Network Dynamic Environment
49. ICLR 2026MolEditRL: Structure-Preserving Molecular Editing via Discrete Diffusion and Reinforcement Learning
50. ICLR 2026MolLangBench: A Comprehensive Benchmark for Language-Prompted Molecular Structure Recognition, Editing, and 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.