分子建模论文趋势 2023–2026

主要结论

• 分子建模论文从 2023 年的 137 篇增长到 2026 年的 373 篇，三年间扩大到约 2.7 倍。
• NeurIPS 是发分子建模论文最多的会议，2023–2026 年共 351 篇，占四个会议总量的 34%。
• 交叉方向里涨得最快的是应用 · chemistry physics and earth sciences：同时属于两个主题的论文从 2023 年的 5 篇增至 2026 年的 59 篇。
• 在「图与结构化数据」的 5 个主题里，它的 2026 年论文数排第 3；同组增长最快的时间序列是 3.2 倍，分子建模是 2.7 倍。

代表论文

按年份和会议均匀挑选，方便快速看到每一届的样貌

• 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

全部分子建模论文

共 252 篇，第 1 / 6 页

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

常见问题

2023–2026 年四大会议一共有多少篇分子建模论文？

共 1,038 篇，按年份分别是 2023 年 137 篇、2024 年 207 篇、2025 年 321 篇、2026 年 373 篇。

NeurIPS 2026 有多少篇分子建模论文？

NeurIPS 2026 有 114 篇分子建模论文，上一届是 132 篇。

ICLR 2026 有多少篇分子建模论文？

ICLR 2026 有 90 篇分子建模论文，上一届是 80 篇。

ICML 2026 有多少篇分子建模论文？

ICML 2026 有 107 篇分子建模论文，上一届是 63 篇。

CVPR 2026 有多少篇分子建模论文？

CVPR 2026 有 62 篇分子建模论文，上一届是 46 篇。

哪个会议的分子建模论文最多？

NeurIPS，2023–2026 年共 351 篇。