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 10 of 21

451. ICLR 2025Generative Verifiers: Reward Modeling as Next-Token Prediction
452. ICLR 2025Generator Matching: Generative modeling with arbitrary Markov processes
453. ICLR 2025GridMix: Exploring Spatial Modulation for Neural Fields in PDE Modeling
454. ICLR 2025Group Ligands Docking to Protein Pockets
455. ICLR 2025HELM: Hierarchical Encoding for mRNA Language Modeling
456. ICLR 2025HGM³: Hierarchical Generative Masked Motion Modeling with Hard Token Mining
457. ICLR 2025InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization
458. ICLR 2025Iterative Substructure Extraction for Molecular Relational Learning with Interactive Graph Information Bottleneck
459. ICLR 2025Learning Molecular Representation in a Cell
460. ICLR 2025LICO: Large Language Models for In-Context Molecular Optimization
461. ICLR 2025Limits of Deep Learning: Sequence Modeling through the Lens of Complexity Theory
462. ICLR 2025MADGEN: Mass-Spec attends to De Novo Molecular generation
463. ICLR 2025MamKO: Mamba-based Koopman operator for modeling and predictive control
464. ICLR 2025Model-based Offline Reinforcement Learning with Lower Expectile Q-Learning
465. ICLR 2025Modeling Complex System Dynamics with Flow Matching Across Time and Conditions
466. ICLR 2025MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
467. ICLR 2025Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning
468. ICLR 2025NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation
469. ICLR 2025On Discriminative Probabilistic Modeling for Self-Supervised Representation Learning
470. ICLR 2025On the Benefits of Memory for Modeling Time-Dependent PDEs
471. ICLR 2025PAL: Sample-Efficient Personalized Reward Modeling for Pluralistic Alignment
472. ICLR 2025Perm: A Parametric Representation for Multi-Style 3D Hair Modeling
473. ICLR 2025PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching
474. ICLR 2025Poisson-Dirac Neural Networks for Modeling Coupled Dynamical Systems across Domains
475. ICLR 2025Progressive Compression with Universally Quantized Diffusion Models
476. ICLR 2025Provable unlearning in topic modeling and downstream tasks
477. ICLR 2025Pyramidal Flow Matching for Efficient Video Generative Modeling
478. ICLR 2025Rare event modeling with self-regularized normalizing flows: what can we learn from a single failure?
479. ICLR 2025REBIND: Enhancing Ground-state Molecular Conformation Prediction via Force-Based Graph Rewiring
480. ICLR 2025ReMatching Dynamic Reconstruction Flow
481. ICLR 2025Rethinking Reward Modeling in Preference-based Large Language Model Alignment
482. ICLR 2025Revolutionizing EMCCD Denoising through a Novel Physics-Based Learning Framework for Noise Modeling
483. ICLR 2025Robust Barycenter Estimation using Semi-Unbalanced Neural Optimal Transport
484. ICLR 2025Scaling Autonomous Agents via Automatic Reward Modeling And Planning
485. ICLR 2025Score Forgetting Distillation: A Swift, Data-Free Method for Machine Unlearning in Diffusion Models
486. ICLR 2025Simple ReFlow: Improved Techniques for Fast Flow Models
487. ICLR 2025SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision
488. ICLR 2025SOAP: Improving and Stabilizing Shampoo using Adam for Language Modeling
489. ICLR 2025Steering Masked Discrete Diffusion Models via Discrete Denoising Posterior Prediction
490. ICLR 2025SymDiff: Equivariant Diffusion via Stochastic Symmetrisation
491. ICLR 2025TFG-Flow: Training-free Guidance in Multimodal Generative Flow
492. ICLR 2025The OMG dataset: An Open MetaGenomic corpus for mixed-modality genomic language modeling
493. ICLR 2025The Same but Different: Structural Similarities and Differences in Multilingual Language Modeling
494. ICLR 2025TopoLM: brain-like spatio-functional organization in a topographic language model
495. ICLR 2025Trivialized Momentum Facilitates Diffusion Generative Modeling on Lie Groups
496. ICLR 2025Uncertainty Modeling in Graph Neural Networks via Stochastic Differential Equations
497. ICLR 2025UniGEM: A Unified Approach to Generation and Property Prediction for Molecules
498. ICLR 2025What is Wrong with Perplexity for Long-context Language Modeling?
499. ICLR 2025Your Absorbing Discrete Diffusion Secretly Models the Conditional Distributions of Clean Data
500. ICML 2025A Theoretical Framework For Overfitting In Energy-based Modeling

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.