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 3 of 7

101. ICLR 2025Poisson-Dirac Neural Networks for Modeling Coupled Dynamical Systems across Domains
102. ICLR 2025Progressive Compression with Universally Quantized Diffusion Models
103. ICLR 2025Provable unlearning in topic modeling and downstream tasks
104. ICLR 2025Pyramidal Flow Matching for Efficient Video Generative Modeling
105. ICLR 2025Rare event modeling with self-regularized normalizing flows: what can we learn from a single failure?
106. ICLR 2025REBIND: Enhancing Ground-state Molecular Conformation Prediction via Force-Based Graph Rewiring
107. ICLR 2025ReMatching Dynamic Reconstruction Flow
108. ICLR 2025Rethinking Reward Modeling in Preference-based Large Language Model Alignment
109. ICLR 2025Revolutionizing EMCCD Denoising through a Novel Physics-Based Learning Framework for Noise Modeling
110. ICLR 2025Robust Barycenter Estimation using Semi-Unbalanced Neural Optimal Transport
111. ICLR 2025Scaling Autonomous Agents via Automatic Reward Modeling And Planning
112. ICLR 2025Score Forgetting Distillation: A Swift, Data-Free Method for Machine Unlearning in Diffusion Models
113. ICLR 2025Simple ReFlow: Improved Techniques for Fast Flow Models
114. ICLR 2025SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision
115. ICLR 2025SOAP: Improving and Stabilizing Shampoo using Adam for Language Modeling
116. ICLR 2025Steering Masked Discrete Diffusion Models via Discrete Denoising Posterior Prediction
117. ICLR 2025SymDiff: Equivariant Diffusion via Stochastic Symmetrisation
118. ICLR 2025TFG-Flow: Training-free Guidance in Multimodal Generative Flow
119. ICLR 2025The OMG dataset: An Open MetaGenomic corpus for mixed-modality genomic language modeling
120. ICLR 2025The Same but Different: Structural Similarities and Differences in Multilingual Language Modeling
121. ICLR 2025TopoLM: brain-like spatio-functional organization in a topographic language model
122. ICLR 2025Trivialized Momentum Facilitates Diffusion Generative Modeling on Lie Groups
123. ICLR 2025Uncertainty Modeling in Graph Neural Networks via Stochastic Differential Equations
124. ICLR 2025UniGEM: A Unified Approach to Generation and Property Prediction for Molecules
125. ICLR 2025What is Wrong with Perplexity for Long-context Language Modeling?
126. ICLR 2025Your Absorbing Discrete Diffusion Secretly Models the Conditional Distributions of Clean Data
127. ICML 2025A Theoretical Framework For Overfitting In Energy-based Modeling
128. ICML 2025A Theory for Conditional Generative Modeling on Multiple Data Sources
129. ICML 2025Accurate and Efficient World Modeling with Masked Latent Transformers
130. ICML 2025Action-Minimization Meets Generative Modeling: Efficient Transition Path Sampling with the Onsager-Machlup Functional
131. ICML 2025Aligning Protein Conformation Ensemble Generation with Physical Feedback
132. ICML 2025ALMTokenizer: A Low-bitrate and Semantic-rich Audio Codec Tokenizer for Audio Language Modeling
133. ICML 2025BAnG: Bidirectional Anchored Generation for Conditional RNA Design
134. ICML 2025Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling
135. ICML 2025Boosting Protein Graph Representations through Static-Dynamic Fusion
136. ICML 2025Censor Dependent Variational Inference
137. ICML 2025Controlled Generation with Equivariant Variational Flow Matching
138. ICML 2025CSG-ODE: ControlSynth Graph ODE For Modeling Complex Evolution of Dynamic Graphs
139. ICML 2025Curse of High Dimensionality Issue in Transformer for Long Context Modeling
140. ICML 2025Customizing the Inductive Biases of Softmax Attention using Structured Matrices
141. ICML 2025Designing Cyclic Peptides via Harmonic SDE with Atom-Bond Modeling
142. ICML 2025DiTAR: Diffusion Transformer Autoregressive Modeling for Speech Generation
143. ICML 2025Do We Need to Verify Step by Step? Rethinking Process Supervision from a Theoretical Perspective
144. ICML 2025Do We Really Need Message Passing in Brain Network Modeling?
145. ICML 2025Dynamical Modeling of Behaviorally Relevant Spatiotemporal Patterns in Neural Imaging Data
146. ICML 2025Efficient Length-Generalizable Attention via Causal Retrieval for Long-Context Language Modeling
147. ICML 2025Efficient Molecular Conformer Generation with SO(3)-Averaged Flow Matching and Reflow
148. ICML 2025Energy-Based Flow Matching for Generating 3D Molecular Structure
149. ICML 2025EQ-VAE: Equivariance Regularized Latent Space for Improved Generative Image Modeling
150. ICML 2025ExLM: Rethinking the Impact of $\texttt{[MASK]}$ Tokens in Masked Language 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.