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 14 of 21

651. NeurIPS 2025OptiTree: Hierarchical Thoughts Generation with Tree Search for LLM Optimization Modeling
652. NeurIPS 2025PANTHER: Generative Pretraining Beyond Language for Sequential User Behavior Modeling
653. NeurIPS 2025PaTH Attention: Position Encoding via Accumulating Householder Transformations
654. NeurIPS 2025Path Gradients after Flow Matching
655. NeurIPS 2025PDEfuncta: Spectrally-Aware Neural Representation for PDE Solution Modeling
656. NeurIPS 2025PhysDiff-VTON: Cross-Domain Physics Modeling and Trajectory Optimization for Virtual Try-On
657. NeurIPS 2025Plug-and-Play Context Feature Reuse for Efficient Masked Generation
658. NeurIPS 2025Post Hoc Regression Refinement via Pairwise Rankings
659. NeurIPS 2025Probing Equivariance and Symmetry Breaking in Convolutional Networks
660. NeurIPS 2025ProteinConformers: Benchmark Dataset for Simulating Protein Conformational Landscape Diversity and Plausibility
661. NeurIPS 2025RAT: Bridging RNN Efficiency and Attention Accuracy via Chunk-based Sequence Modeling
662. NeurIPS 2025RDB2G-Bench: A Comprehensive Benchmark for Automatic Graph Modeling of Relational Databases
663. NeurIPS 2025Reaction Prediction via Interaction Modeling of Symmetric Difference Shingle Sets
664. NeurIPS 2025Reasoning is Periodicity? Improving Large Language Models Through Effective Periodicity Modeling
665. NeurIPS 2025Rebalancing Return Coverage for Conditional Sequence Modeling in Offline Reinforcement Learning
666. NeurIPS 2025Reducing the Probability of Undesirable Outputs in Language Models Using Probabilistic Inference
667. NeurIPS 2025RoFt-Mol: Benchmarking Robust Fine-tuning with Molecular Graph Foundation Models
668. NeurIPS 2025Sampling 3D Molecular Conformers with Diffusion Transformers
669. NeurIPS 2025SAS: Simulated Attention Score
670. NeurIPS 2025Scalable and Cost-Efficient de Novo Template-Based Molecular Generation
671. NeurIPS 2025Scaling Up Liquid-Resistance Liquid-Capacitance Networks for Efficient Sequence Modeling
672. NeurIPS 2025scGeneScope: A Treatment-Matched Single Cell Imaging and Transcriptomics Dataset and Benchmark for Treatment Response Modeling
673. NeurIPS 2025ShapeCraft: LLM Agents for Structured, Textured and Interactive 3D Modeling
674. NeurIPS 2025Simultaneous Modeling of Protein Conformation and Dynamics via Autoregression
675. NeurIPS 2025Solver-Informed RL: Grounding Large Language Models for Authentic Optimization Modeling
676. NeurIPS 2025Sparc3D: Sparse Representation and Construction for High-Resolution 3D Shapes Modeling
677. NeurIPS 2025SpatialLM: Training Large Language Models for Structured Indoor Modeling
678. NeurIPS 2025SSIMBaD: Sigma Scaling with SSIM-Guided Balanced Diffusion for AnimeFace Colorization
679. NeurIPS 2025Straight-Line Diffusion Model for Efficient 3D Molecular Generation
680. NeurIPS 2025Structure-Aware Fusion with Progressive Injection for Multimodal Molecular Representation Learning
681. NeurIPS 2025Symmetry-Preserving Conformer Ensemble Networks for Molecular Representation Learning
682. NeurIPS 2025Template-Guided 3D Molecular Pose Generation via Flow Matching and Differentiable Optimization
683. NeurIPS 2025Text-to-Code Generation for Modular Building Layouts in Building Information Modeling
684. NeurIPS 2025THD-BAR: Topology Hierarchical Derived Brain Autoregressive Modeling for EEG Generic Representations
685. NeurIPS 2025Theoretical Benefit and Limitation of Diffusion Language Model
686. NeurIPS 2025Thousand Voices of Trauma: A Large-Scale Synthetic Dataset for Modeling Prolonged Exposure Therapy Conversations
687. NeurIPS 2025Time Series Generation Under Data Scarcity: A Unified Generative Modeling Approach
688. NeurIPS 2025Towards Unified and Lossless Latent Space for 3D Molecular Latent Diffusion Modeling
689. NeurIPS 2025Training Robust Graph Neural Networks by Modeling Noise Dependencies
690. NeurIPS 2025TRIDENT: Tri-Modal Molecular Representation Learning with Taxonomic Annotations and Local Correspondence
691. NeurIPS 2025Uncertainty-Informed Meta Pseudo Labeling for Surrogate Modeling with Limited Labeled Data
692. NeurIPS 2025Understanding Representation Dynamics of Diffusion Models via Low-Dimensional Modeling
693. NeurIPS 2025Why Popular MOEAs are Popular: Proven Advantages in Approximating the Pareto Front
694. NeurIPS 2025WKV-sharing embraced random shuffle RWKV high-order modeling for pan-sharpening
695. CVPR 2024Animatable Gaussians: Learning Pose-dependent Gaussian Maps for High-fidelity Human Avatar Modeling
696. CVPR 2024Differentiable Neural Surface Refinement for Modeling Transparent Objects
697. CVPR 2024EVS-assisted Joint Deblurring Rolling-Shutter Correction and Video Frame Interpolation through Sensor Inverse Modeling
698. CVPR 2024Gaussian Head Avatar: Ultra High-fidelity Head Avatar via Dynamic Gaussians
699. CVPR 2024GaussianAvatar: Towards Realistic Human Avatar Modeling from a Single Video via Animatable 3D Gaussians
700. CVPR 2024GoMAvatar: Efficient Animatable Human Modeling from Monocular Video Using Gaussians-on-Mesh

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.