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

137 papers, page 3 of 3

101. ICML 2023Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction
102. ICML 2023Improving Medical Predictions by Irregular Multimodal Electronic Health Records Modeling
103. ICML 2023Learning to Jump: Thinning and Thickening Latent Counts for Generative Modeling
104. ICML 2023MAGANet: Achieving Combinatorial Generalization by Modeling a Group Action
105. ICML 2023Modeling Dynamic Environments with Scene Graph Memory
106. ICML 2023Modeling Temporal Data as Continuous Functions with Stochastic Process Diffusion
107. ICML 2023Not all Strongly Rayleigh Distributions Have Small Probabilistic Generating Circuits
108. ICML 2023Rigid Body Flows for Sampling Molecular Crystal Structures
109. ICML 2023Sequence Modeling with Multiresolution Convolutional Memory
110. ICML 2023Von Mises Mixture Distributions for Molecular Conformation Generation
111. NeurIPS 2023AirDelhi: Fine-Grained Spatio-Temporal Particulate Matter Dataset From Delhi For ML based Modeling
112. NeurIPS 2023CARE: Modeling Interacting Dynamics Under Temporal Environmental Variation
113. NeurIPS 2023ChessGPT: Bridging Policy Learning and Language Modeling
114. NeurIPS 2023Domain Agnostic Fourier Neural Operators
115. NeurIPS 2023DSR: Dynamical Surface Representation as Implicit Neural Networks for Protein
116. NeurIPS 2023Efficient Activation Function Optimization through Surrogate Modeling
117. NeurIPS 2023Equivariant flow matching
118. NeurIPS 2023Evaluating Self-Supervised Learning for Molecular Graph Embeddings
119. NeurIPS 2023FairLISA: Fair User Modeling with Limited Sensitive Attributes Information
120. NeurIPS 2023Fed-FA: Theoretically Modeling Client Data Divergence for Federated Language Backdoor Defense
121. NeurIPS 2023Hierarchically Gated Recurrent Neural Network for Sequence Modeling
122. NeurIPS 2023Improving Self-supervised Molecular Representation Learning using Persistent Homology
123. NeurIPS 2023Learning Invariant Molecular Representation in Latent Discrete Space
124. NeurIPS 2023Modeling Dynamics over Meshes with Gauge Equivariant Nonlinear Message Passing
125. NeurIPS 2023Modeling Human Visual Motion Processing with Trainable Motion Energy Sensing and a Self-attention Network
126. NeurIPS 2023Optimizing over trained GNNs via symmetry breaking
127. NeurIPS 2023ProBio: A Protocol-guided Multimodal Dataset for Molecular Biology Lab
128. NeurIPS 2023Recasting Continual Learning as Sequence Modeling
129. NeurIPS 2023Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules
130. NeurIPS 2023ReTR: Modeling Rendering Via Transformer for Generalizable Neural Surface Reconstruction
131. NeurIPS 2023Scalable Transformer for PDE Surrogate Modeling
132. NeurIPS 2023Score-based Generative Modeling through Stochastic Evolution Equations in Hilbert Spaces
133. NeurIPS 2023SE(3) Equivariant Augmented Coupling Flows
134. NeurIPS 2023Should We Learn Most Likely Functions or Parameters?
135. NeurIPS 2023TabMT: Generating tabular data with masked transformers
136. NeurIPS 2023Trans-Dimensional Generative Modeling via Jump Diffusion Models
137. NeurIPS 2023Truncated Affinity Maximization: One-class Homophily Modeling for Graph Anomaly Detection

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.