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

321 papers, page 4 of 7

151. ICML 2025Flexibility-conditioned protein structure design with flow matching
152. ICML 2025Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph Languages
153. ICML 2025Generative Modeling Reinvents Supervised Learning: Label Repurposing with Predictive Consistency Learning
154. ICML 2025Geometric Generative Modeling with Noise-Conditioned Graph Networks
155. ICML 2025How Transformers Learn Structured Data: Insights From Hierarchical Filtering
156. ICML 2025Improving Diversity in Language Models: When Temperature Fails, Change the Loss
157. ICML 2025Improving Reward Model Generalization from Adversarial Process Enhanced Preferences
158. ICML 2025Integration-free Kernels for Equivariant Gaussian Process Modelling
159. ICML 2025KV Shifting Attention Enhances Language Modeling
160. ICML 2025LaCache: Ladder-Shaped KV Caching for Efficient Long-Context Modeling of Large Language Models
161. ICML 2025LASER: Attention with Exponential Transformation
162. ICML 2025LAST SToP for Modeling Asynchronous Time Series
163. ICML 2025Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction
164. ICML 2025Learning-Order Autoregressive Models with Application to Molecular Graph Generation
165. ICML 2025MIPT: Multilevel Informed Prompt Tuning for Robust Molecular Property Prediction
166. ICML 2025Modeling Multi-Task Model Merging as Adaptive Projective Gradient Descent
167. ICML 2025Modulated Diffusion: Accelerating Generative Modeling with Modulated Quantization
168. ICML 2025Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning
169. ICML 2025On-Device Collaborative Language Modeling via a Mixture of Generalists and Specialists
170. ICML 2025OptMATH: A Scalable Bidirectional Data Synthesis Framework for Optimization Modeling
171. ICML 2025Overcoming Vocabulary Mismatch: Vocabulary-agnostic Teacher Guided Language Modeling
172. ICML 2025PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models
173. ICML 2025Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation
174. ICML 2025Quadruple Attention in Many-body Systems for Accurate Molecular Property Predictions
175. ICML 2025Reaction Graph: Towards Reaction-Level Modeling for Chemical Reactions with 3D Structures
176. ICML 2025Reinforcement Learning with Adaptive Reward Modeling for Expensive-to-Evaluate Systems
177. ICML 2025Representation Surgery in Model Merging with Probabilistic Modeling
178. ICML 2025Reward Modeling with Ordinal Feedback: Wisdom of the Crowd
179. ICML 2025RISE: Radius of Influence based Subgraph Extraction for 3D Molecular Graph Explanation
180. ICML 2025Self-Discriminative Modeling for Anomalous Graph Detection
181. ICML 2025SepLLM: Accelerate Large Language Models by Compressing One Segment into One Separator
182. ICML 2025Smooth Interpolation for Improved Discrete Graph Generative Models
183. ICML 2025Sparse Autoencoders for Hypothesis Generation
184. ICML 2025Symmetry-Driven Discovery of Dynamical Variables in Molecular Simulations
185. ICML 2025Towards Escaping from Class Dependency Modeling for Multi-Dimensional Classification
186. ICML 2025Visual Generation Without Guidance
187. ICML 2025Wasserstein Flow Matching: Generative Modeling Over Families of Distributions
188. ICML 2025WGFormer: An SE(3)-Transformer Driven by Wasserstein Gradient Flows for Molecular Ground-State Conformation Prediction
189. ICML 2025When to retrain a machine learning model
190. NeurIPS 20253D-GSRD: 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding
191. NeurIPS 2025Adaptive Preference Arithmetic: A Personalized Agent with Adaptive Preference Arithmetic for Dynamic Preference Modeling
192. NeurIPS 2025Adjoint Schrödinger Bridge Sampler
193. NeurIPS 2025Architectural and Inferential Inductive Biases for Exchangeable Sequence Modeling
194. NeurIPS 2025ArchPower: Dataset for Architecture-Level Power Modeling of Modern CPU Design
195. NeurIPS 2025ARMesh: Autoregressive Mesh Generation via Next-Level-of-Detail Prediction
196. NeurIPS 2025Automatic Auxiliary Task Selection and Adaptive Weighting Boost Molecular Property Prediction
197. NeurIPS 2025Beyond Node-Centric Modeling: Sketching Signed Networks with Simplicial Complexes
198. NeurIPS 2025Beyond Pairwise Connections: Extracting High-Order Functional Brain Network Structures under Global Constraints
199. NeurIPS 2025BioCG: Constrained Generative Modeling for Biochemical Interaction Prediction
200. NeurIPS 2025BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models

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.