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 17 of 21

801. ICML 2024Promises and Pitfalls of Generative Masked Language Modeling: Theoretical Framework and Practical Guidelines
802. ICML 2024Quantum Implicit Neural Representations
803. ICML 2024Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge
804. ICML 2024Reinformer: Max-Return Sequence Modeling for Offline RL
805. ICML 2024Repeat After Me: Transformers are Better than State Space Models at Copying
806. ICML 2024Representing Molecules as Random Walks Over Interpretable Grammars
807. ICML 2024Revitalizing Multivariate Time Series Forecasting: Learnable Decomposition with Inter-Series Dependencies and Intra-Series Variations Modeling
808. ICML 2024Scalable Wasserstein Gradient Flow for Generative Modeling through Unbalanced Optimal Transport
809. ICML 2024Sparse Inducing Points in Deep Gaussian Processes: Enhancing Modeling with Denoising Diffusion Variational Inference
810. ICML 2024SparseTSF: Modeling Long-term Time Series Forecasting with *1k* Parameters
811. ICML 2024SpikeLM: Towards General Spike-Driven Language Modeling via Elastic Bi-Spiking Mechanisms
812. ICML 2024Statistically Optimal Generative Modeling with Maximum Deviation from the Empirical Distribution
813. ICML 2024Stereo Risk: A Continuous Modeling Approach to Stereo Matching
814. ICML 2024Stochastic positional embeddings improve masked image modeling
815. ICML 2024Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks
816. ICML 2024StrWAEs to Invariant Representations
817. ICML 2024Surface-VQMAE: Vector-quantized Masked Auto-encoders on Molecular Surfaces
818. ICML 2024TimeSiam: A Pre-Training Framework for Siamese Time-Series Modeling
819. ICML 2024Towards Neural Architecture Search through Hierarchical Generative Modeling
820. ICML 2024Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers
821. ICML 2024UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning
822. ICML 2024Various Lengths, Constant Speed: Efficient Language Modeling with Lightning Attention
823. ICML 2024VQDNA: Unleashing the Power of Vector Quantization for Multi-Species Genomic Sequence Modeling
824. NeurIPS 20244DBInfer: A 4D Benchmarking Toolbox for Graph-Centric Predictive Modeling on RDBs
825. NeurIPS 2024A probability contrastive learning framework for 3D molecular representation learning
826. NeurIPS 2024Advancing Spiking Neural Networks for Sequential Modeling with Central Pattern Generators
827. NeurIPS 2024Approximation Rate of the Transformer Architecture for Sequence Modeling
828. NeurIPS 2024AROMA: Preserving Spatial Structure for Latent PDE Modeling with Local Neural Fields
829. NeurIPS 2024Beyond Efficiency: Molecular Data Pruning for Enhanced Generalization
830. NeurIPS 2024Block Transformer: Global-to-Local Language Modeling for Fast Inference
831. NeurIPS 2024Bridging Geometric States via Geometric Diffusion Bridge
832. NeurIPS 2024Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation
833. NeurIPS 2024CODA: A Correlation-Oriented Disentanglement and Augmentation Modeling Scheme for Better Resisting Subpopulation Shifts
834. NeurIPS 2024Collaborative Cognitive Diagnosis with Disentangled Representation Learning for Learner Modeling
835. NeurIPS 2024CYCLO: Cyclic Graph Transformer Approach to Multi-Object Relationship Modeling in Aerial Videos
836. NeurIPS 2024Decision Mamba: Reinforcement Learning via Hybrid Selective Sequence Modeling
837. NeurIPS 2024Decomposable Transformer Point Processes
838. NeurIPS 2024Diffusion Forcing: Next-token Prediction Meets Full-Sequence Diffusion
839. NeurIPS 2024Discrete Flow Matching
840. NeurIPS 2024Discrete Modeling via Boundary Conditional Diffusion Processes
841. NeurIPS 2024EigenVI: score-based variational inference with orthogonal function expansions
842. NeurIPS 2024Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation
843. NeurIPS 2024ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation
844. NeurIPS 2024Exploring Molecular Pretraining Model at Scale
845. NeurIPS 2024eXponential FAmily Dynamical Systems (XFADS): Large-scale nonlinear Gaussian state-space modeling
846. NeurIPS 2024Extracting Training Data from Molecular Pre-trained Models
847. NeurIPS 2024Fisher Flow Matching for Generative Modeling over Discrete Data
848. NeurIPS 2024FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational Learning
849. NeurIPS 2024From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach
850. NeurIPS 2024From Transparent to Opaque: Rethinking Neural Implicit Surfaces with $\alpha$-NeuS

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.