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

60 papers, page 1 of 2

1. ICML 2024A Fixed-Point Approach for Causal Generative Modeling
2. ICML 2024An amortized approach to non-linear mixed-effects modeling based on neural posterior estimation
3. ICML 2024Auto-Linear Phenomenon in Subsurface Imaging
4. ICML 2024Caduceus: Bi-Directional Equivariant Long-Range DNA Sequence Modeling
5. ICML 2024Can Mamba Learn How To Learn? A Comparative Study on In-Context Learning Tasks
6. ICML 2024CoLoRA: Continuous low-rank adaptation for reduced implicit neural modeling of parameterized partial differential equations
7. ICML 2024Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations
8. ICML 2024Contextualized Policy Recovery: Modeling and Interpreting Medical Decisions with Adaptive Imitation Learning
9. ICML 2024Data-Efficient Molecular Generation with Hierarchical Textual Inversion
10. ICML 2024Decomposing and Editing Predictions by Modeling Model Computation
11. ICML 2024Discrete Diffusion Modeling by Estimating the Ratios of the Data Distribution
12. ICML 2024Don't be so Negative! Score-based Generative Modeling with Oracle-assisted Guidance
13. ICML 2024Equivariant Graph Neural Operator for Modeling 3D Dynamics
14. ICML 2024ESM All-Atom: Multi-Scale Protein Language Model for Unified Molecular Modeling
15. ICML 2024Expressivity and Generalization: Fragment-Biases for Molecular GNNs
16. ICML 2024FAFE: Immune Complex Modeling with Geodesic Distance Loss on Noisy Group Frames
17. ICML 2024Fewer Truncations Improve Language Modeling
18. ICML 2024Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning
19. ICML 2024Generative Modeling on Manifolds Through Mixture of Riemannian Diffusion Processes
20. ICML 2024GeoMFormer: A General Architecture for Geometric Molecular Representation Learning
21. ICML 2024Hierarchical State Space Models for Continuous Sequence-to-Sequence Modeling
22. ICML 2024Jacobian Regularizer-based Neural Granger Causality
23. ICML 2024Lie Neurons: Adjoint-Equivariant Neural Networks for Semisimple Lie Algebras
24. ICML 2024Mitigating Catastrophic Forgetting in Online Continual Learning by Modeling Previous Task Interrelations via Pareto Optimization
25. ICML 2024Modeling Language Tokens as Functionals of Semantic Fields
26. ICML 2024Mol-AE: Auto-Encoder Based Molecular Representation Learning With 3D Cloze Test Objective
27. ICML 2024Neural SPH: Improved Neural Modeling of Lagrangian Fluid Dynamics
28. ICML 2024Offline Transition Modeling via Contrastive Energy Learning
29. ICML 2024On the Weight Dynamics of Deep Normalized Networks
30. ICML 2024Partial Multi-View Multi-Label Classification via Semantic Invariance Learning and Prototype Modeling
31. ICML 2024Particle Denoising Diffusion Sampler
32. ICML 2024PGODE: Towards High-quality System Dynamics Modeling
33. ICML 2024Position: Compositional Generative Modeling: A Single Model is Not All You Need
34. ICML 2024Pre-Training Protein Bi-level Representation Through Span Mask Strategy On 3D Protein Chains
35. ICML 2024Probabilistic Modeling of Interpersonal Coordination Processes
36. ICML 2024Probabilistic Time Series Modeling with Decomposable Denoising Diffusion Model
37. ICML 2024Prometheus: Out-of-distribution Fluid Dynamics Modeling with Disentangled Graph ODE
38. ICML 2024Promises and Pitfalls of Generative Masked Language Modeling: Theoretical Framework and Practical Guidelines
39. ICML 2024Quantum Implicit Neural Representations
40. ICML 2024Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge
41. ICML 2024Reinformer: Max-Return Sequence Modeling for Offline RL
42. ICML 2024Repeat After Me: Transformers are Better than State Space Models at Copying
43. ICML 2024Representing Molecules as Random Walks Over Interpretable Grammars
44. ICML 2024Revitalizing Multivariate Time Series Forecasting: Learnable Decomposition with Inter-Series Dependencies and Intra-Series Variations Modeling
45. ICML 2024Scalable Wasserstein Gradient Flow for Generative Modeling through Unbalanced Optimal Transport
46. ICML 2024Sparse Inducing Points in Deep Gaussian Processes: Enhancing Modeling with Denoising Diffusion Variational Inference
47. ICML 2024SparseTSF: Modeling Long-term Time Series Forecasting with *1k* Parameters
48. ICML 2024SpikeLM: Towards General Spike-Driven Language Modeling via Elastic Bi-Spiking Mechanisms
49. ICML 2024Statistically Optimal Generative Modeling with Maximum Deviation from the Empirical Distribution
50. ICML 2024Stereo Risk: A Continuous Modeling Approach to Stereo Matching

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.