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 3 / 6 页

101. ICLR 2025Circuit Representation Learning with Masked Gate Modeling and Verilog-AIG Alignment
102. ICLR 2025CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic Screening
103. ICLR 2025Conformal Generative Modeling with Improved Sample Efficiency through Sequential Greedy Filtering
104. ICLR 2025Correlation and Navigation in the Vocabulary Key Representation Space of Language Models
105. ICLR 2025Counterfactual Generative Modeling with Variational Causal Inference
106. ICLR 2025Ctrl-U: Robust Conditional Image Generation via Uncertainty-aware Reward Modeling
107. ICLR 2025Curriculum-aware Training for Discriminating Molecular Property Prediction Models
108. ICLR 2025Data Mixing Laws: Optimizing Data Mixtures by Predicting Language Modeling Performance
109. ICLR 2025DeciMamba: Exploring the Length Extrapolation Potential of Mamba
110. ICLR 2025Deep Signature: Characterization of Large-Scale Molecular Dynamics
111. ICLR 2025DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-based 3D Molecular Pre-training
112. ICLR 2025Differential Transformer
113. ICLR 2025Diffusion Generative Modeling for Spatially Resolved Gene Expression Inference from Histology Images
114. ICLR 2025Discrete Diffusion Schrödinger Bridge Matching for Graph Transformation
115. ICLR 2025E(3)-equivariant models cannot learn chirality: Field-based molecular generation
116. ICLR 2025E(n) Equivariant Topological Neural Networks
117. ICLR 2025Efficient Evolutionary Search Over Chemical Space with Large Language Models
118. ICLR 2025Equivariant Masked Position Prediction for Efficient Molecular Representation
119. ICLR 2025Forgetting Transformer: Softmax Attention with a Forget Gate
120. ICLR 2025Framer: Interactive Frame Interpolation
121. ICLR 2025Gaussian-Based Instance-Adaptive Intensity Modeling for Point-Supervised Facial Expression Spotting
122. ICLR 2025Generative Verifiers: Reward Modeling as Next-Token Prediction
123. ICLR 2025Generator Matching: Generative modeling with arbitrary Markov processes
124. ICLR 2025GridMix: Exploring Spatial Modulation for Neural Fields in PDE Modeling
125. ICLR 2025Group Ligands Docking to Protein Pockets
126. ICLR 2025HELM: Hierarchical Encoding for mRNA Language Modeling
127. ICLR 2025HGM³: Hierarchical Generative Masked Motion Modeling with Hard Token Mining
128. ICLR 2025InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization
129. ICLR 2025Iterative Substructure Extraction for Molecular Relational Learning with Interactive Graph Information Bottleneck
130. ICLR 2025Learning Molecular Representation in a Cell
131. ICLR 2025LICO: Large Language Models for In-Context Molecular Optimization
132. ICLR 2025Limits of Deep Learning: Sequence Modeling through the Lens of Complexity Theory
133. ICLR 2025MADGEN: Mass-Spec attends to De Novo Molecular generation
134. ICLR 2025MamKO: Mamba-based Koopman operator for modeling and predictive control
135. ICLR 2025Model-based Offline Reinforcement Learning with Lower Expectile Q-Learning
136. ICLR 2025Modeling Complex System Dynamics with Flow Matching Across Time and Conditions
137. ICLR 2025MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
138. ICLR 2025Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning
139. ICLR 2025NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation
140. ICLR 2025On Discriminative Probabilistic Modeling for Self-Supervised Representation Learning
141. ICLR 2025On the Benefits of Memory for Modeling Time-Dependent PDEs
142. ICLR 2025PAL: Sample-Efficient Personalized Reward Modeling for Pluralistic Alignment
143. ICLR 2025Perm: A Parametric Representation for Multi-Style 3D Hair Modeling
144. ICLR 2025PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching
145. ICLR 2025Poisson-Dirac Neural Networks for Modeling Coupled Dynamical Systems across Domains
146. ICLR 2025Progressive Compression with Universally Quantized Diffusion Models
147. ICLR 2025Provable unlearning in topic modeling and downstream tasks
148. ICLR 2025Pyramidal Flow Matching for Efficient Video Generative Modeling
149. ICLR 2025Rare event modeling with self-regularized normalizing flows: what can we learn from a single failure?
150. ICLR 2025REBIND: Enhancing Ground-state Molecular Conformation Prediction via Force-Based Graph Rewiring

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。