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 6 of 7

251. NeurIPS 2025Joint Modeling of fMRI and EEG Imaging Using Ordinary Differential Equation-Based Hypergraph Neural Networks
252. NeurIPS 2025Joint Velocity-Growth Flow Matching for Single-Cell Dynamics Modeling
253. NeurIPS 2025KnowMol: Advancing Molecular Large Language Models with Multi-Level Chemical Knowledge
254. NeurIPS 2025LaM-SLidE: Latent Space Modeling of Spatial Dynamical Systems via Linked Entities
255. NeurIPS 2025Language Modeling by Language Models
256. NeurIPS 2025Learning 3D Anisotropic Noise Distributions Improves Molecular Force Fields
257. NeurIPS 2025Learning CAD Modeling Sequences via Projection and Part Awareness
258. NeurIPS 2025Learning conformational ensembles of proteins based on backbone geometry
259. NeurIPS 2025Less is More: an Attention-free Sequence Prediction Modeling for Offline Embodied Learning
260. NeurIPS 2025Linear Attention for Efficient Bidirectional Sequence Modeling
261. NeurIPS 2025LiteReality: Graphic-Ready 3D Scene Reconstruction from RGB-D Scans
262. NeurIPS 2025Local-Global Associative Frames for Symmetry-Preserving Crystal Structure Modeling
263. NeurIPS 2025LoRATv2: Enabling Low-Cost Temporal Modeling in One-Stream Trackers
264. NeurIPS 2025Modeling Microenvironment Trajectories on Spatial Transcriptomics with NicheFlow
265. NeurIPS 2025Modeling the Economic Impacts of AI Openness Regulation
266. NeurIPS 2025ModuLM: Enabling Modular and Multimodal Molecular Relational Learning with Large Language Models
267. NeurIPS 2025MoFo: Empowering Long-term Time Series Forecasting with Periodic Pattern Modeling
268. NeurIPS 2025Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model
269. NeurIPS 2025MolVision: Molecular Property Prediction with Vision Language Models
270. NeurIPS 2025MS-BART: Unified Modeling of Mass Spectra and Molecules for Structure Elucidation
271. NeurIPS 2025Neural Hamiltonian Diffusions for Modeling Structured Geometric Dynamics
272. NeurIPS 2025Next Semantic Scale Prediction via Hierarchical Diffusion Language Models
273. NeurIPS 2025NOBLE - Neural Operator with Biologically-informed Latent Embeddings to Capture Experimental Variability in Biological Neuron Models
274. NeurIPS 2025NUTS: Eddy-Robust Reconstruction of Surface Ocean Nutrients via Two-Scale Modeling
275. NeurIPS 2025Omni-Mol: Multitask Molecular Model for Any-to-any Modalities
276. NeurIPS 2025On the Hardness of Approximating Distributions with Tractable Probabilistic Models
277. NeurIPS 2025One-Step Offline Distillation of Diffusion-based Models via Koopman Modeling
278. NeurIPS 2025OptiTree: Hierarchical Thoughts Generation with Tree Search for LLM Optimization Modeling
279. NeurIPS 2025PANTHER: Generative Pretraining Beyond Language for Sequential User Behavior Modeling
280. NeurIPS 2025PaTH Attention: Position Encoding via Accumulating Householder Transformations
281. NeurIPS 2025Path Gradients after Flow Matching
282. NeurIPS 2025PDEfuncta: Spectrally-Aware Neural Representation for PDE Solution Modeling
283. NeurIPS 2025PhysDiff-VTON: Cross-Domain Physics Modeling and Trajectory Optimization for Virtual Try-On
284. NeurIPS 2025Plug-and-Play Context Feature Reuse for Efficient Masked Generation
285. NeurIPS 2025Post Hoc Regression Refinement via Pairwise Rankings
286. NeurIPS 2025Probing Equivariance and Symmetry Breaking in Convolutional Networks
287. NeurIPS 2025ProteinConformers: Benchmark Dataset for Simulating Protein Conformational Landscape Diversity and Plausibility
288. NeurIPS 2025RAT: Bridging RNN Efficiency and Attention Accuracy via Chunk-based Sequence Modeling
289. NeurIPS 2025RDB2G-Bench: A Comprehensive Benchmark for Automatic Graph Modeling of Relational Databases
290. NeurIPS 2025Reaction Prediction via Interaction Modeling of Symmetric Difference Shingle Sets
291. NeurIPS 2025Reasoning is Periodicity? Improving Large Language Models Through Effective Periodicity Modeling
292. NeurIPS 2025Rebalancing Return Coverage for Conditional Sequence Modeling in Offline Reinforcement Learning
293. NeurIPS 2025Reducing the Probability of Undesirable Outputs in Language Models Using Probabilistic Inference
294. NeurIPS 2025RoFt-Mol: Benchmarking Robust Fine-tuning with Molecular Graph Foundation Models
295. NeurIPS 2025Sampling 3D Molecular Conformers with Diffusion Transformers
296. NeurIPS 2025SAS: Simulated Attention Score
297. NeurIPS 2025Scalable and Cost-Efficient de Novo Template-Based Molecular Generation
298. NeurIPS 2025Scaling Up Liquid-Resistance Liquid-Capacitance Networks for Efficient Sequence Modeling
299. NeurIPS 2025scGeneScope: A Treatment-Matched Single Cell Imaging and Transcriptomics Dataset and Benchmark for Treatment Response Modeling
300. NeurIPS 2025ShapeCraft: LLM Agents for Structured, Textured and Interactive 3D 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.