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 251 篇，第 3 / 6 页

101. ICML 2026TEFormer: Structured Bidirectional Temporal Enhancement Modeling in Spiking Transformers
102. ICML 2026The Efficiency Gap in Byte Modeling
103. ICML 2026Towards Sub-Second Molecular Docking as a Structural Primitive: A Quantized Consistency Diffusion Framework
104. ICML 2026Unraveling Syntax: Language Modeling and the Substructure of Grammars
105. ICML 2026Variational Learning for Insertion-based Generation
106. ICML 2026VecMol: Vector-Field Representations for 3D Molecule Generation
107. ICML 2026VeriSimpl: Robust Optimization Modeling from Natural Language using Simplification-based Verification
108. ICML 2025A Theoretical Framework For Overfitting In Energy-based Modeling
109. ICML 2025A Theory for Conditional Generative Modeling on Multiple Data Sources
110. ICML 2025Accurate and Efficient World Modeling with Masked Latent Transformers
111. ICML 2025Action-Minimization Meets Generative Modeling: Efficient Transition Path Sampling with the Onsager-Machlup Functional
112. ICML 2025Aligning Protein Conformation Ensemble Generation with Physical Feedback
113. ICML 2025ALMTokenizer: A Low-bitrate and Semantic-rich Audio Codec Tokenizer for Audio Language Modeling
114. ICML 2025BAnG: Bidirectional Anchored Generation for Conditional RNA Design
115. ICML 2025Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling
116. ICML 2025Boosting Protein Graph Representations through Static-Dynamic Fusion
117. ICML 2025Censor Dependent Variational Inference
118. ICML 2025Controlled Generation with Equivariant Variational Flow Matching
119. ICML 2025CSG-ODE: ControlSynth Graph ODE For Modeling Complex Evolution of Dynamic Graphs
120. ICML 2025Curse of High Dimensionality Issue in Transformer for Long Context Modeling
121. ICML 2025Customizing the Inductive Biases of Softmax Attention using Structured Matrices
122. ICML 2025Designing Cyclic Peptides via Harmonic SDE with Atom-Bond Modeling
123. ICML 2025DiTAR: Diffusion Transformer Autoregressive Modeling for Speech Generation
124. ICML 2025Do We Need to Verify Step by Step? Rethinking Process Supervision from a Theoretical Perspective
125. ICML 2025Do We Really Need Message Passing in Brain Network Modeling?
126. ICML 2025Dynamical Modeling of Behaviorally Relevant Spatiotemporal Patterns in Neural Imaging Data
127. ICML 2025Efficient Length-Generalizable Attention via Causal Retrieval for Long-Context Language Modeling
128. ICML 2025Efficient Molecular Conformer Generation with SO(3)-Averaged Flow Matching and Reflow
129. ICML 2025Energy-Based Flow Matching for Generating 3D Molecular Structure
130. ICML 2025EQ-VAE: Equivariance Regularized Latent Space for Improved Generative Image Modeling
131. ICML 2025ExLM: Rethinking the Impact of $\texttt{[MASK]}$ Tokens in Masked Language Models
132. ICML 2025Flexibility-conditioned protein structure design with flow matching
133. ICML 2025Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph Languages
134. ICML 2025Generative Modeling Reinvents Supervised Learning: Label Repurposing with Predictive Consistency Learning
135. ICML 2025Geometric Generative Modeling with Noise-Conditioned Graph Networks
136. ICML 2025How Transformers Learn Structured Data: Insights From Hierarchical Filtering
137. ICML 2025Improving Diversity in Language Models: When Temperature Fails, Change the Loss
138. ICML 2025Improving Reward Model Generalization from Adversarial Process Enhanced Preferences
139. ICML 2025Integration-free Kernels for Equivariant Gaussian Process Modelling
140. ICML 2025KV Shifting Attention Enhances Language Modeling
141. ICML 2025LaCache: Ladder-Shaped KV Caching for Efficient Long-Context Modeling of Large Language Models
142. ICML 2025LASER: Attention with Exponential Transformation
143. ICML 2025LAST SToP for Modeling Asynchronous Time Series
144. ICML 2025Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction
145. ICML 2025Learning-Order Autoregressive Models with Application to Molecular Graph Generation
146. ICML 2025MIPT: Multilevel Informed Prompt Tuning for Robust Molecular Property Prediction
147. ICML 2025Modeling Multi-Task Model Merging as Adaptive Projective Gradient Descent
148. ICML 2025Modulated Diffusion: Accelerating Generative Modeling with Modulated Quantization
149. ICML 2025Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning
150. ICML 2025On-Device Collaborative Language Modeling via a Mixture of Generalists and Specialists

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。