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 20 of 21

951. ICLR 2023Clifford Neural Layers for PDE Modeling
952. ICLR 2023Continuous-Discrete Convolution for Geometry-Sequence Modeling in Proteins
953. ICLR 2023CROM: Continuous Reduced-Order Modeling of PDEs Using Implicit Neural Representations
954. ICLR 2023Data Continuity Matters: Improving Sequence Modeling with Lipschitz Regularizer
955. ICLR 2023De Novo Molecular Generation via Connection-aware Motif Mining
956. ICLR 2023Deep Generative Modeling on Limited Data with Regularization by Nontransferable Pre-trained Models
957. ICLR 2023Designing BERT for Convolutional Networks: Sparse and Hierarchical Masked Modeling
958. ICLR 2023DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
959. ICLR 2023Diffusion Probabilistic Modeling of Protein Backbones in 3D for the motif-scaffolding problem
960. ICLR 2023Effectively Modeling Time Series with Simple Discrete State Spaces
961. ICLR 2023Enhancing the Inductive Biases of Graph Neural ODE for Modeling Physical Systems
962. ICLR 2023Equivariant Energy-Guided SDE for Inverse Molecular Design
963. ICLR 2023Formal Mathematics Statement Curriculum Learning
964. ICLR 2023How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules
965. ICLR 2023Hungry Hungry Hippos: Towards Language Modeling with State Space Models
966. ICLR 2023Language Models are Realistic Tabular Data Generators
967. ICLR 2023Learning Harmonic Molecular Representations on Riemannian Manifold
968. ICLR 2023Learning Locality and Isotropy in Dialogue Modeling
969. ICLR 2023Long Range Language Modeling via Gated State Spaces
970. ICLR 2023MapTR: Structured Modeling and Learning for Online Vectorized HD Map Construction
971. ICLR 2023Masked Frequency Modeling for Self-Supervised Visual Pre-Training
972. ICLR 2023Masked Image Modeling with Denoising Contrast
973. ICLR 2023Memorization-Dilation: Modeling Neural Collapse Under Noise
974. ICLR 2023MeshDiffusion: Score-based Generative 3D Mesh Modeling
975. ICLR 2023Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction
976. ICLR 2023MICN: Multi-scale Local and Global Context Modeling for Long-term Series Forecasting
977. ICLR 2023Modeling content creator incentives on algorithm-curated platforms
978. ICLR 2023Modeling the Data-Generating Process is Necessary for Out-of-Distribution Generalization
979. ICLR 2023Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching
980. ICLR 2023Multiple sequence alignment as a sequence-to-sequence learning problem
981. ICLR 2023Neural Image-based Avatars: Generalizable Radiance Fields for Human Avatar Modeling
982. ICLR 2023One Transformer Can Understand Both 2D & 3D Molecular Data
983. ICLR 2023Pre-training via Denoising for Molecular Property Prediction
984. ICLR 2023Preserving Pre-trained Features Helps Calibrate Fine-tuned Language Models
985. ICLR 2023Simplified State Space Layers for Sequence Modeling
986. ICLR 2023The Surprising Computational Power of Nondeterministic Stack RNNs
987. ICLR 2023TimesNet: Temporal 2D-Variation Modeling for General Time Series Analysis
988. ICLR 2023Toeplitz Neural Network for Sequence Modeling
989. ICLR 2023Uni-Mol: A Universal 3D Molecular Representation Learning Framework
990. ICLR 2023What Makes Convolutional Models Great on Long Sequence Modeling?
991. ICML 2023An SDE for Modeling SAM: Theory and Insights
992. ICML 2023Architecture-Agnostic Masked Image Modeling -- From ViT back to CNN
993. ICML 2023Biases in Evaluation of Molecular Optimization Methods and Bias Reduction Strategies
994. ICML 2023CAB: Comprehensive Attention Benchmarking on Long Sequence Modeling
995. ICML 2023CodeIPPrompt: Intellectual Property Infringement Assessment of Code Language Models
996. ICML 2023Diffusion Models are Minimax Optimal Distribution Estimators
997. ICML 2023Effective Neural Topic Modeling with Embedding Clustering Regularization
998. ICML 2023Efficient and Degree-Guided Graph Generation via Discrete Diffusion Modeling
999. ICML 2023Ewald-based Long-Range Message Passing for Molecular Graphs
1000. ICML 2023FAENet: Frame Averaging Equivariant GNN for Materials 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.