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

1,038 papers, page 9 of 21

401. CVPR 2025MOS: Modeling Object-Scene Associations in Generalized Category Discovery
402. CVPR 2025MV-SSM: Multi-View State Space Modeling for 3D Human Pose Estimation
403. CVPR 2025Neural Hierarchical Decomposition for Single Image Plant Modeling
404. CVPR 2025Parallel Sequence Modeling via Generalized Spatial Propagation Network
405. CVPR 2025PartRM: Modeling Part-Level Dynamics with Large Cross-State Reconstruction Model
406. CVPR 2025Person De-reidentification: A Variation-guided Identity Shift Modeling
407. CVPR 2025Poly-Autoregressive Prediction for Modeling Interactions
408. CVPR 2025Radio Frequency Ray Tracing with Neural Object Representation for Enhanced RF Modeling
409. CVPR 2025Relation3D : Enhancing Relation Modeling for Point Cloud Instance Segmentation
410. CVPR 2025RGBAvatar: Reduced Gaussian Blendshapes for Online Modeling of Head Avatars
411. CVPR 2025RigGS: Rigging of 3D Gaussians for Modeling Articulated Objects in Videos
412. CVPR 2025SegMAN: Omni-scale Context Modeling with State Space Models and Local Attention for Semantic Segmentation
413. CVPR 2025SpecTRe-GS: Modeling Highly Specular Surfaces with Reflected Nearby Objects by Tracing Rays in 3D Gaussian Splatting
414. CVPR 2025Textured Gaussians for Enhanced 3D Scene Appearance Modeling
415. CVPR 2025Towards Realistic Example-based Modeling via 3D Gaussian Stitching
416. CVPR 2025Unsupervised Continual Domain Shift Learning with Multi-Prototype Modeling
417. CVPR 2025VideoSPatS: Video SPatiotemporal Splines for Disentangled Occlusion, Appearance and Motion Modeling and Editing
418. CVPR 2025VidMuse: A Simple Video-to-Music Generation Framework with Long-Short-Term Modeling
419. CVPR 2025World-consistent Video Diffusion with Explicit 3D Modeling
420. ICLR 20253D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modeling
421. ICLR 2025A Large-scale Dataset and Benchmark for Commuting Origin-Destination Flow Generation
422. ICLR 2025Adaptive Shrinkage Estimation for Personalized Deep Kernel Regression in Modeling Brain Trajectories
423. ICLR 2025Aria-MIDI: A Dataset of Piano MIDI Files for Symbolic Music Modeling
424. ICLR 2025AssembleFlow: Rigid Flow Matching with Inertial Frames for Molecular Assembly
425. ICLR 2025Beyond Single Concept Vector: Modeling Concept Subspace in LLMs with Gaussian Distribution
426. ICLR 2025BLEND: Behavior-guided Neural Population Dynamics Modeling via Privileged Knowledge Distillation
427. ICLR 2025BRAID: Input-driven Nonlinear Dynamical Modeling of Neural-Behavioral Data
428. ICLR 2025CFD: Learning Generalized Molecular Representation via Concept-Enhanced Feedback Disentanglement
429. ICLR 2025Chunk-Distilled Language Modeling
430. ICLR 2025Circuit Representation Learning with Masked Gate Modeling and Verilog-AIG Alignment
431. ICLR 2025CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic Screening
432. ICLR 2025Conformal Generative Modeling with Improved Sample Efficiency through Sequential Greedy Filtering
433. ICLR 2025Correlation and Navigation in the Vocabulary Key Representation Space of Language Models
434. ICLR 2025Counterfactual Generative Modeling with Variational Causal Inference
435. ICLR 2025Ctrl-U: Robust Conditional Image Generation via Uncertainty-aware Reward Modeling
436. ICLR 2025Curriculum-aware Training for Discriminating Molecular Property Prediction Models
437. ICLR 2025Data Mixing Laws: Optimizing Data Mixtures by Predicting Language Modeling Performance
438. ICLR 2025DeciMamba: Exploring the Length Extrapolation Potential of Mamba
439. ICLR 2025Deep Signature: Characterization of Large-Scale Molecular Dynamics
440. ICLR 2025DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-based 3D Molecular Pre-training
441. ICLR 2025Differential Transformer
442. ICLR 2025Diffusion Generative Modeling for Spatially Resolved Gene Expression Inference from Histology Images
443. ICLR 2025Discrete Diffusion Schrödinger Bridge Matching for Graph Transformation
444. ICLR 2025E(3)-equivariant models cannot learn chirality: Field-based molecular generation
445. ICLR 2025E(n) Equivariant Topological Neural Networks
446. ICLR 2025Efficient Evolutionary Search Over Chemical Space with Large Language Models
447. ICLR 2025Equivariant Masked Position Prediction for Efficient Molecular Representation
448. ICLR 2025Forgetting Transformer: Softmax Attention with a Forget Gate
449. ICLR 2025Framer: Interactive Frame Interpolation
450. ICLR 2025Gaussian-Based Instance-Adaptive Intensity Modeling for Point-Supervised Facial Expression Spotting

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.