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 7 of 7

301. NeurIPS 2025Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression
302. NeurIPS 2025Solver-Informed RL: Grounding Large Language Models for Authentic Optimization Modeling
303. NeurIPS 2025Sparc3D: Sparse Representation and Construction for High-Resolution 3D Shapes Modeling
304. NeurIPS 2025SpatialLM: Training Large Language Models for Structured Indoor Modeling
305. NeurIPS 2025SSIMBaD: Sigma Scaling with SSIM-Guided Balanced Diffusion for AnimeFace Colorization
306. NeurIPS 2025Straight-Line Diffusion Model for Efficient 3D Molecular Generation
307. NeurIPS 2025Structure-Aware Fusion with Progressive Injection for Multimodal Molecular Representation Learning
308. NeurIPS 2025Symmetry-Preserving Conformer Ensemble Networks for Molecular Representation Learning
309. NeurIPS 2025Template-Guided 3D Molecular Pose Generation via Flow Matching and Differentiable Optimization
310. NeurIPS 2025Text-to-Code Generation for Modular Building Layouts in Building Information Modeling
311. NeurIPS 2025THD-BAR: Topology Hierarchical Derived Brain Autoregressive Modeling for EEG Generic Representations
312. NeurIPS 2025Theoretical Benefit and Limitation of Diffusion Language Model
313. NeurIPS 2025Thousand Voices of Trauma: A Large-Scale Synthetic Dataset for Modeling Prolonged Exposure Therapy Conversations
314. NeurIPS 2025Time Series Generation Under Data Scarcity: A Unified Generative Modeling Approach
315. NeurIPS 2025Towards Unified and Lossless Latent Space for 3D Molecular Latent Diffusion Modeling
316. NeurIPS 2025Training Robust Graph Neural Networks by Modeling Noise Dependencies
317. NeurIPS 2025TRIDENT: Tri-Modal Molecular Representation Learning with Taxonomic Annotations and Local Correspondence
318. NeurIPS 2025Uncertainty-Informed Meta Pseudo Labeling for Surrogate Modeling with Limited Labeled Data
319. NeurIPS 2025Understanding Representation Dynamics of Diffusion Models via Low-Dimensional Modeling
320. NeurIPS 2025Why Popular MOEAs are Popular: Proven Advantages in Approximating the Pareto Front
321. NeurIPS 2025WKV-sharing embraced random shuffle RWKV high-order modeling for pan-sharpening

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.