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 13 of 21

601. NeurIPS 2025Equi-mRNA: Protein Translation Equivariant Encoding for mRNA Language Models
602. NeurIPS 2025EvoBrain: Dynamic Multi-Channel EEG Graph Modeling for Time-Evolving Brain Networks
603. NeurIPS 2025FlashMD: long-stride, universal prediction of molecular dynamics
604. NeurIPS 2025Flexible Language Modeling in Continuous Space with Transformer-based Autoregressive Flows
605. NeurIPS 2025FlowNet: Modeling Dynamic Spatio-Temporal Systems via Flow Propagation
606. NeurIPS 2025FreqPolicy: Frequency Autoregressive Visuomotor Policy with Continuous Tokens
607. NeurIPS 2025From Bytes to Ideas: Language Modeling with Autoregressive U-Nets
608. NeurIPS 2025Future-Aware End-to-End Driving: Bidirectional Modeling of Trajectory Planning and Scene Evolution
609. NeurIPS 2025Generalizable Hand-Object Modeling from Monocular RGB Images via 3D Gaussians
610. NeurIPS 2025Generating Full-field Evolution of Physical Dynamics from Irregular Sparse Observations
611. NeurIPS 2025Generative Modeling of Full-Atom Protein Conformations using Latent Diffusion on Graph Embeddings
612. NeurIPS 2025Geometric Mixture Models for Electrolyte Conductivity Prediction
613. NeurIPS 2025GlobalTomo: A global dataset for physics-ML seismic wavefield modeling and FWI
614. NeurIPS 2025GSPN-2: Efficient Parallel Sequence Modeling
615. NeurIPS 2025Hankel Singular Value Regularization for Highly Compressible State Space Models
616. NeurIPS 2025HetSyn: Versatile Timescale Integration in Spiking Neural Networks via Heterogeneous Synapses
617. NeurIPS 2025How Does Sequence Modeling Architecture Influence Base Capabilities of Pre-trained Language Models? Exploring Key Architecture Design Principles to Avoid Base Capabilities Degradation
618. NeurIPS 2025Identifying multi-compartment Hodgkin-Huxley models with high-density extracellular voltage recordings
619. NeurIPS 2025IGD: Token Decisiveness Modeling via Information Gain in LLMs for Personalized Recommendation
620. NeurIPS 2025Implicit Generative Property Enhancer
621. NeurIPS 2025Improving Bilinear RNN with Closed-loop Control
622. NeurIPS 2025Interpretable Next-token Prediction via the Generalized Induction Head
623. NeurIPS 2025JAMUN: Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensemble Generation
624. NeurIPS 2025Joint Modeling of fMRI and EEG Imaging Using Ordinary Differential Equation-Based Hypergraph Neural Networks
625. NeurIPS 2025Joint Velocity-Growth Flow Matching for Single-Cell Dynamics Modeling
626. NeurIPS 2025KnowMol: Advancing Molecular Large Language Models with Multi-Level Chemical Knowledge
627. NeurIPS 2025LaM-SLidE: Latent Space Modeling of Spatial Dynamical Systems via Linked Entities
628. NeurIPS 2025Language Modeling by Language Models
629. NeurIPS 2025Learning 3D Anisotropic Noise Distributions Improves Molecular Force Fields
630. NeurIPS 2025Learning CAD Modeling Sequences via Projection and Part Awareness
631. NeurIPS 2025Learning conformational ensembles of proteins based on backbone geometry
632. NeurIPS 2025Less is More: an Attention-free Sequence Prediction Modeling for Offline Embodied Learning
633. NeurIPS 2025Linear Attention for Efficient Bidirectional Sequence Modeling
634. NeurIPS 2025LiteReality: Graphic-Ready 3D Scene Reconstruction from RGB-D Scans
635. NeurIPS 2025Local-Global Associative Frames for Symmetry-Preserving Crystal Structure Modeling
636. NeurIPS 2025LoRATv2: Enabling Low-Cost Temporal Modeling in One-Stream Trackers
637. NeurIPS 2025Modeling Microenvironment Trajectories on Spatial Transcriptomics with NicheFlow
638. NeurIPS 2025Modeling the Economic Impacts of AI Openness Regulation
639. NeurIPS 2025ModuLM: Enabling Modular and Multimodal Molecular Relational Learning with Large Language Models
640. NeurIPS 2025MoFo: Empowering Long-term Time Series Forecasting with Periodic Pattern Modeling
641. NeurIPS 2025Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model
642. NeurIPS 2025MolVision: Molecular Property Prediction with Vision Language Models
643. NeurIPS 2025MS-BART: Unified Modeling of Mass Spectra and Molecules for Structure Elucidation
644. NeurIPS 2025Neural Hamiltonian Diffusions for Modeling Structured Geometric Dynamics
645. NeurIPS 2025Next Semantic Scale Prediction via Hierarchical Diffusion Language Models
646. NeurIPS 2025NOBLE - Neural Operator with Biologically-informed Latent Embeddings to Capture Experimental Variability in Biological Neuron Models
647. NeurIPS 2025NUTS: Eddy-Robust Reconstruction of Surface Ocean Nutrients via Two-Scale Modeling
648. NeurIPS 2025Omni-Mol: Multitask Molecular Model for Any-to-any Modalities
649. NeurIPS 2025On the Hardness of Approximating Distributions with Tractable Probabilistic Models
650. NeurIPS 2025One-Step Offline Distillation of Diffusion-based Models via Koopman 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.