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

251 papers, page 4 of 6

151. ICML 2025OptMATH: A Scalable Bidirectional Data Synthesis Framework for Optimization Modeling
152. ICML 2025Overcoming Vocabulary Mismatch: Vocabulary-agnostic Teacher Guided Language Modeling
153. ICML 2025PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models
154. ICML 2025Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation
155. ICML 2025Quadruple Attention in Many-body Systems for Accurate Molecular Property Predictions
156. ICML 2025Reaction Graph: Towards Reaction-Level Modeling for Chemical Reactions with 3D Structures
157. ICML 2025Reinforcement Learning with Adaptive Reward Modeling for Expensive-to-Evaluate Systems
158. ICML 2025Representation Surgery in Model Merging with Probabilistic Modeling
159. ICML 2025Reward Modeling with Ordinal Feedback: Wisdom of the Crowd
160. ICML 2025RISE: Radius of Influence based Subgraph Extraction for 3D Molecular Graph Explanation
161. ICML 2025Self-Discriminative Modeling for Anomalous Graph Detection
162. ICML 2025SepLLM: Accelerate Large Language Models by Compressing One Segment into One Separator
163. ICML 2025Smooth Interpolation for Improved Discrete Graph Generative Models
164. ICML 2025Sparse Autoencoders for Hypothesis Generation
165. ICML 2025Symmetry-Driven Discovery of Dynamical Variables in Molecular Simulations
166. ICML 2025Towards Escaping from Class Dependency Modeling for Multi-Dimensional Classification
167. ICML 2025Visual Generation Without Guidance
168. ICML 2025Wasserstein Flow Matching: Generative Modeling Over Families of Distributions
169. ICML 2025WGFormer: An SE(3)-Transformer Driven by Wasserstein Gradient Flows for Molecular Ground-State Conformation Prediction
170. ICML 2025When to retrain a machine learning model
171. ICML 2024A Fixed-Point Approach for Causal Generative Modeling
172. ICML 2024An amortized approach to non-linear mixed-effects modeling based on neural posterior estimation
173. ICML 2024Auto-Linear Phenomenon in Subsurface Imaging
174. ICML 2024Caduceus: Bi-Directional Equivariant Long-Range DNA Sequence Modeling
175. ICML 2024Can Mamba Learn How To Learn? A Comparative Study on In-Context Learning Tasks
176. ICML 2024CoLoRA: Continuous low-rank adaptation for reduced implicit neural modeling of parameterized partial differential equations
177. ICML 2024Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations
178. ICML 2024Contextualized Policy Recovery: Modeling and Interpreting Medical Decisions with Adaptive Imitation Learning
179. ICML 2024Data-Efficient Molecular Generation with Hierarchical Textual Inversion
180. ICML 2024Decomposing and Editing Predictions by Modeling Model Computation
181. ICML 2024Discrete Diffusion Modeling by Estimating the Ratios of the Data Distribution
182. ICML 2024Don't be so Negative! Score-based Generative Modeling with Oracle-assisted Guidance
183. ICML 2024Equivariant Graph Neural Operator for Modeling 3D Dynamics
184. ICML 2024ESM All-Atom: Multi-Scale Protein Language Model for Unified Molecular Modeling
185. ICML 2024Expressivity and Generalization: Fragment-Biases for Molecular GNNs
186. ICML 2024FAFE: Immune Complex Modeling with Geodesic Distance Loss on Noisy Group Frames
187. ICML 2024Fewer Truncations Improve Language Modeling
188. ICML 2024Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning
189. ICML 2024Generative Modeling on Manifolds Through Mixture of Riemannian Diffusion Processes
190. ICML 2024GeoMFormer: A General Architecture for Geometric Molecular Representation Learning
191. ICML 2024Hierarchical State Space Models for Continuous Sequence-to-Sequence Modeling
192. ICML 2024Jacobian Regularizer-based Neural Granger Causality
193. ICML 2024Lie Neurons: Adjoint-Equivariant Neural Networks for Semisimple Lie Algebras
194. ICML 2024Mitigating Catastrophic Forgetting in Online Continual Learning by Modeling Previous Task Interrelations via Pareto Optimization
195. ICML 2024Modeling Language Tokens as Functionals of Semantic Fields
196. ICML 2024Mol-AE: Auto-Encoder Based Molecular Representation Learning With 3D Cloze Test Objective
197. ICML 2024Neural SPH: Improved Neural Modeling of Lagrangian Fluid Dynamics
198. ICML 2024Offline Transition Modeling via Contrastive Energy Learning
199. ICML 2024On the Weight Dynamics of Deep Normalized Networks
200. ICML 2024Partial Multi-View Multi-Label Classification via Semantic Invariance Learning and Prototype Modeling

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.