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 5 of 6

201. ICML 2024Particle Denoising Diffusion Sampler
202. ICML 2024PGODE: Towards High-quality System Dynamics Modeling
203. ICML 2024Position: Compositional Generative Modeling: A Single Model is Not All You Need
204. ICML 2024Pre-Training Protein Bi-level Representation Through Span Mask Strategy On 3D Protein Chains
205. ICML 2024Probabilistic Modeling of Interpersonal Coordination Processes
206. ICML 2024Probabilistic Time Series Modeling with Decomposable Denoising Diffusion Model
207. ICML 2024Prometheus: Out-of-distribution Fluid Dynamics Modeling with Disentangled Graph ODE
208. ICML 2024Promises and Pitfalls of Generative Masked Language Modeling: Theoretical Framework and Practical Guidelines
209. ICML 2024Quantum Implicit Neural Representations
210. ICML 2024Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge
211. ICML 2024Reinformer: Max-Return Sequence Modeling for Offline RL
212. ICML 2024Repeat After Me: Transformers are Better than State Space Models at Copying
213. ICML 2024Representing Molecules as Random Walks Over Interpretable Grammars
214. ICML 2024Revitalizing Multivariate Time Series Forecasting: Learnable Decomposition with Inter-Series Dependencies and Intra-Series Variations Modeling
215. ICML 2024Scalable Wasserstein Gradient Flow for Generative Modeling through Unbalanced Optimal Transport
216. ICML 2024Sparse Inducing Points in Deep Gaussian Processes: Enhancing Modeling with Denoising Diffusion Variational Inference
217. ICML 2024SparseTSF: Modeling Long-term Time Series Forecasting with *1k* Parameters
218. ICML 2024SpikeLM: Towards General Spike-Driven Language Modeling via Elastic Bi-Spiking Mechanisms
219. ICML 2024Statistically Optimal Generative Modeling with Maximum Deviation from the Empirical Distribution
220. ICML 2024Stereo Risk: A Continuous Modeling Approach to Stereo Matching
221. ICML 2024Stochastic positional embeddings improve masked image modeling
222. ICML 2024Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks
223. ICML 2024StrWAEs to Invariant Representations
224. ICML 2024Surface-VQMAE: Vector-quantized Masked Auto-encoders on Molecular Surfaces
225. ICML 2024TimeSiam: A Pre-Training Framework for Siamese Time-Series Modeling
226. ICML 2024Towards Neural Architecture Search through Hierarchical Generative Modeling
227. ICML 2024Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers
228. ICML 2024UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning
229. ICML 2024Various Lengths, Constant Speed: Efficient Language Modeling with Lightning Attention
230. ICML 2024VQDNA: Unleashing the Power of Vector Quantization for Multi-Species Genomic Sequence Modeling
231. ICML 2023An SDE for Modeling SAM: Theory and Insights
232. ICML 2023Architecture-Agnostic Masked Image Modeling -- From ViT back to CNN
233. ICML 2023Biases in Evaluation of Molecular Optimization Methods and Bias Reduction Strategies
234. ICML 2023CAB: Comprehensive Attention Benchmarking on Long Sequence Modeling
235. ICML 2023CodeIPPrompt: Intellectual Property Infringement Assessment of Code Language Models
236. ICML 2023Diffusion Models are Minimax Optimal Distribution Estimators
237. ICML 2023Effective Neural Topic Modeling with Embedding Clustering Regularization
238. ICML 2023Efficient and Degree-Guided Graph Generation via Discrete Diffusion Modeling
239. ICML 2023Ewald-based Long-Range Message Passing for Molecular Graphs
240. ICML 2023FAENet: Frame Averaging Equivariant GNN for Materials Modeling
241. ICML 2023Fractional Denoising for 3D Molecular Pre-training
242. ICML 2023Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction
243. ICML 2023Improving Medical Predictions by Irregular Multimodal Electronic Health Records Modeling
244. ICML 2023Learning to Jump: Thinning and Thickening Latent Counts for Generative Modeling
245. ICML 2023MAGANet: Achieving Combinatorial Generalization by Modeling a Group Action
246. ICML 2023Modeling Dynamic Environments with Scene Graph Memory
247. ICML 2023Modeling Temporal Data as Continuous Functions with Stochastic Process Diffusion
248. ICML 2023Not all Strongly Rayleigh Distributions Have Small Probabilistic Generating Circuits
249. ICML 2023Rigid Body Flows for Sampling Molecular Crystal Structures
250. ICML 2023Sequence Modeling with Multiresolution Convolutional Memory

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.