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

351 papers, page 7 of 8

301. NeurIPS 2024Orchid: Flexible and Data-Dependent Convolution for Sequence Modeling
302. NeurIPS 2024Paloma: A Benchmark for Evaluating Language Model Fit
303. NeurIPS 2024Physics-Informed Regularization for Domain-Agnostic Dynamical System Modeling
304. NeurIPS 2024Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction
305. NeurIPS 2024ProSST: Protein Language Modeling with Quantized Structure and Disentangled Attention
306. NeurIPS 2024Protein-Nucleic Acid Complex Modeling with Frame Averaging Transformer
307. NeurIPS 2024ProtGO: Function-Guided Protein Modeling for Unified Representation Learning
308. NeurIPS 2024ProvNeRF: Modeling per Point Provenance in NeRFs as a Stochastic Field
309. NeurIPS 2024PURE: Prompt Evolution with Graph ODE for Out-of-distribution Fluid Dynamics Modeling
310. NeurIPS 2024RCDN: Towards Robust Camera-Insensitivity Collaborative Perception via Dynamic Feature-based 3D Neural Modeling
311. NeurIPS 2024RGFN: Synthesizable Molecular Generation Using GFlowNets
312. NeurIPS 2024Rule Extrapolation in Language Modeling: A Study of Compositional Generalization on OOD Prompts
313. NeurIPS 2024SDformer: Similarity-driven Discrete Transformer For Time Series Generation
314. NeurIPS 2024Semantic Routing via Autoregressive Modeling
315. NeurIPS 2024ShowMaker: Creating High-Fidelity 2D Human Video via Fine-Grained Diffusion Modeling
316. NeurIPS 2024SpaceByte: Towards Deleting Tokenization from Large Language Modeling
317. NeurIPS 2024Sparse Bayesian Generative Modeling for Compressive Sensing
318. NeurIPS 2024Stability and Generalizability in SDE Diffusion Models with Measure-Preserving Dynamics
319. NeurIPS 2024SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning
320. NeurIPS 2024Testing Calibration in Nearly-Linear Time
321. NeurIPS 2024Understanding the Expressive Power and Mechanisms of Transformer for Sequence Modeling
322. NeurIPS 2024Unified Guidance for Geometry-Conditioned Molecular Generation
323. NeurIPS 2024Unleashing the Denoising Capability of Diffusion Prior for Solving Inverse Problems
324. NeurIPS 2024Variational Flow Matching for Graph Generation
325. NeurIPS 2023AirDelhi: Fine-Grained Spatio-Temporal Particulate Matter Dataset From Delhi For ML based Modeling
326. NeurIPS 2023CARE: Modeling Interacting Dynamics Under Temporal Environmental Variation
327. NeurIPS 2023ChessGPT: Bridging Policy Learning and Language Modeling
328. NeurIPS 2023Domain Agnostic Fourier Neural Operators
329. NeurIPS 2023DSR: Dynamical Surface Representation as Implicit Neural Networks for Protein
330. NeurIPS 2023Efficient Activation Function Optimization through Surrogate Modeling
331. NeurIPS 2023Equivariant flow matching
332. NeurIPS 2023Evaluating Self-Supervised Learning for Molecular Graph Embeddings
333. NeurIPS 2023FairLISA: Fair User Modeling with Limited Sensitive Attributes Information
334. NeurIPS 2023Fed-FA: Theoretically Modeling Client Data Divergence for Federated Language Backdoor Defense
335. NeurIPS 2023Hierarchically Gated Recurrent Neural Network for Sequence Modeling
336. NeurIPS 2023Improving Self-supervised Molecular Representation Learning using Persistent Homology
337. NeurIPS 2023Learning Invariant Molecular Representation in Latent Discrete Space
338. NeurIPS 2023Modeling Dynamics over Meshes with Gauge Equivariant Nonlinear Message Passing
339. NeurIPS 2023Modeling Human Visual Motion Processing with Trainable Motion Energy Sensing and a Self-attention Network
340. NeurIPS 2023Optimizing over trained GNNs via symmetry breaking
341. NeurIPS 2023ProBio: A Protocol-guided Multimodal Dataset for Molecular Biology Lab
342. NeurIPS 2023Recasting Continual Learning as Sequence Modeling
343. NeurIPS 2023Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules
344. NeurIPS 2023ReTR: Modeling Rendering Via Transformer for Generalizable Neural Surface Reconstruction
345. NeurIPS 2023Scalable Transformer for PDE Surrogate Modeling
346. NeurIPS 2023Score-based Generative Modeling through Stochastic Evolution Equations in Hilbert Spaces
347. NeurIPS 2023SE(3) Equivariant Augmented Coupling Flows
348. NeurIPS 2023Should We Learn Most Likely Functions or Parameters?
349. NeurIPS 2023TabMT: Generating tabular data with masked transformers
350. NeurIPS 2023Trans-Dimensional Generative Modeling via Jump Diffusion Models

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.