Molecular Modeling papers, 2023–2026
Molecular property and generation
Scope: NeurIPS, ICLR, ICML and CVPR, 2023–2026. 1,038 papers are tagged with this topic.
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.
Papers per venue
Counts by year and venue
| Year | NeurIPS | ICLR | ICML | CVPR | Total |
|---|---|---|---|---|---|
| 2023 | 27 | 44 | 21 | 45 | 137 |
| 2024 | 78 | 38 | 60 | 31 | 207 |
| 2025 | 132 | 80 | 63 | 46 | 321 |
| 2026 | 114 | 90 | 107 | 62 | 373 |
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
351 papers, page 5 of 8
- NeurIPS 2025On the Hardness of Approximating Distributions with Tractable Probabilistic Models
- NeurIPS 2025One-Step Offline Distillation of Diffusion-based Models via Koopman Modeling
- NeurIPS 2025OptiTree: Hierarchical Thoughts Generation with Tree Search for LLM Optimization Modeling
- NeurIPS 2025PANTHER: Generative Pretraining Beyond Language for Sequential User Behavior Modeling
- NeurIPS 2025PaTH Attention: Position Encoding via Accumulating Householder Transformations
- NeurIPS 2025Path Gradients after Flow Matching
- NeurIPS 2025PDEfuncta: Spectrally-Aware Neural Representation for PDE Solution Modeling
- NeurIPS 2025PhysDiff-VTON: Cross-Domain Physics Modeling and Trajectory Optimization for Virtual Try-On
- NeurIPS 2025Plug-and-Play Context Feature Reuse for Efficient Masked Generation
- NeurIPS 2025Post Hoc Regression Refinement via Pairwise Rankings
- NeurIPS 2025Probing Equivariance and Symmetry Breaking in Convolutional Networks
- NeurIPS 2025ProteinConformers: Benchmark Dataset for Simulating Protein Conformational Landscape Diversity and Plausibility
- NeurIPS 2025RAT: Bridging RNN Efficiency and Attention Accuracy via Chunk-based Sequence Modeling
- NeurIPS 2025RDB2G-Bench: A Comprehensive Benchmark for Automatic Graph Modeling of Relational Databases
- NeurIPS 2025Reaction Prediction via Interaction Modeling of Symmetric Difference Shingle Sets
- NeurIPS 2025Reasoning is Periodicity? Improving Large Language Models Through Effective Periodicity Modeling
- NeurIPS 2025Rebalancing Return Coverage for Conditional Sequence Modeling in Offline Reinforcement Learning
- NeurIPS 2025Reducing the Probability of Undesirable Outputs in Language Models Using Probabilistic Inference
- NeurIPS 2025RoFt-Mol: Benchmarking Robust Fine-tuning with Molecular Graph Foundation Models
- NeurIPS 2025Sampling 3D Molecular Conformers with Diffusion Transformers
- NeurIPS 2025SAS: Simulated Attention Score
- NeurIPS 2025Scalable and Cost-Efficient de Novo Template-Based Molecular Generation
- NeurIPS 2025Scaling Up Liquid-Resistance Liquid-Capacitance Networks for Efficient Sequence Modeling
- NeurIPS 2025scGeneScope: A Treatment-Matched Single Cell Imaging and Transcriptomics Dataset and Benchmark for Treatment Response Modeling
- NeurIPS 2025ShapeCraft: LLM Agents for Structured, Textured and Interactive 3D Modeling
- NeurIPS 2025Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression
- NeurIPS 2025Solver-Informed RL: Grounding Large Language Models for Authentic Optimization Modeling
- NeurIPS 2025Sparc3D: Sparse Representation and Construction for High-Resolution 3D Shapes Modeling
- NeurIPS 2025SpatialLM: Training Large Language Models for Structured Indoor Modeling
- NeurIPS 2025SSIMBaD: Sigma Scaling with SSIM-Guided Balanced Diffusion for AnimeFace Colorization
- NeurIPS 2025Straight-Line Diffusion Model for Efficient 3D Molecular Generation
- NeurIPS 2025Structure-Aware Fusion with Progressive Injection for Multimodal Molecular Representation Learning
- NeurIPS 2025Symmetry-Preserving Conformer Ensemble Networks for Molecular Representation Learning
- NeurIPS 2025Template-Guided 3D Molecular Pose Generation via Flow Matching and Differentiable Optimization
- NeurIPS 2025Text-to-Code Generation for Modular Building Layouts in Building Information Modeling
- NeurIPS 2025THD-BAR: Topology Hierarchical Derived Brain Autoregressive Modeling for EEG Generic Representations
- NeurIPS 2025Theoretical Benefit and Limitation of Diffusion Language Model
- NeurIPS 2025Thousand Voices of Trauma: A Large-Scale Synthetic Dataset for Modeling Prolonged Exposure Therapy Conversations
- NeurIPS 2025Time Series Generation Under Data Scarcity: A Unified Generative Modeling Approach
- NeurIPS 2025Towards Unified and Lossless Latent Space for 3D Molecular Latent Diffusion Modeling
- NeurIPS 2025Training Robust Graph Neural Networks by Modeling Noise Dependencies
- NeurIPS 2025TRIDENT: Tri-Modal Molecular Representation Learning with Taxonomic Annotations and Local Correspondence
- NeurIPS 2025Uncertainty-Informed Meta Pseudo Labeling for Surrogate Modeling with Limited Labeled Data
- NeurIPS 2025Understanding Representation Dynamics of Diffusion Models via Low-Dimensional Modeling
- NeurIPS 2025Why Popular MOEAs are Popular: Proven Advantages in Approximating the Pareto Front
- NeurIPS 2025WKV-sharing embraced random shuffle RWKV high-order modeling for pan-sharpening
- NeurIPS 20244DBInfer: A 4D Benchmarking Toolbox for Graph-Centric Predictive Modeling on RDBs
- NeurIPS 2024A probability contrastive learning framework for 3D molecular representation learning
- NeurIPS 2024Advancing Spiking Neural Networks for Sequential Modeling with Central Pattern Generators
- NeurIPS 2024Approximation Rate of the Transformer Architecture for Sequence Modeling
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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.