Molecular Modeling papers, 2023–2026
Molecular property and generation
Scope: NeurIPS, ICLR, ICML and CVPR, 2023–2026. 1,038 papers are tagged with this topic.
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.
Papers per venue
Counts by year and venue
| Year | NeurIPS | ICLR | ICML | CVPR | Total |
|---|---|---|---|---|---|
| 2023 | 27 | 44 | 21 | 45 | 137 |
| 2024 | 78 | 38 | 60 | 31 | 207 |
| 2025 | 132 | 80 | 63 | 46 | 321 |
| 2026 | 114 | 90 | 107 | 62 | 373 |
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
373 papers, page 6 of 8
- ICML 2026TD3B: Transition-Directed Discrete Diffusion for Allosteric Binder Generation
- ICML 2026Teaching Molecular Dynamics to a Non-Autoregressive Ionic Transport Predictor
- ICML 2026TEFormer: Structured Bidirectional Temporal Enhancement Modeling in Spiking Transformers
- ICML 2026The Efficiency Gap in Byte Modeling
- ICML 2026Towards Sub-Second Molecular Docking as a Structural Primitive: A Quantized Consistency Diffusion Framework
- ICML 2026Unraveling Syntax: Language Modeling and the Substructure of Grammars
- ICML 2026Variational Learning for Insertion-based Generation
- ICML 2026VecMol: Vector-Field Representations for 3D Molecule Generation
- ICML 2026VeriSimpl: Robust Optimization Modeling from Natural Language using Simplification-based Verification
- NeurIPS 2026Accelerating Diffusion Language Models via Structured Suffix Modeling
- NeurIPS 2026ACER: Towards Generalizable Protein-ligand Co-folding
- NeurIPS 2026Agentic Reward Modeling: Verifying GUI Agent via Progressive Trajectory-Grounded Interaction
- NeurIPS 2026Align as You Couple: Learning Spatial Resolved Inference from H&E Images with Mollified Flow Matching
- NeurIPS 2026Amortized Molecular Optimization via Group Relative Policy Optimization
- NeurIPS 2026AnyMo: Geometry-Aware Setup-Agnostic Modeling of Human Motion in the Wild
- NeurIPS 2026AtlasVid: Efficient Ultra-High-Resolution Long Video Generation via Decoupled Global-Local Modeling
- NeurIPS 2026Atomic Trajectory Modeling with State Space Models for Biomolecular Dynamics
- NeurIPS 2026Bernoulli Flow Models: Self-Consistent Generative Modeling for Binary Data
- NeurIPS 2026Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark
- NeurIPS 2026BrainVista: Modeling Naturalistic Brain Dynamics as Multimodal Next-Token Prediction
- NeurIPS 2026Bridging 1D, 2D, and 3D with Any-to-Any Multimodal Modeling
- NeurIPS 2026Bridging the Modality Bottleneck in Pathology MIL through Virtual Molecular Staining
- NeurIPS 2026CausalBind: Causal Modeling and Learning for Protein-Molecule Virtual Screening
- NeurIPS 2026Causally Structured Differential Network Modeling for Single-Cell Perturbation Prediction
- NeurIPS 2026Chain-of-Generation: Progressive Latent Diffusion for Text-Guided Molecular Design
- NeurIPS 2026ChildPose: Foundation for Children Pose Modeling
- NeurIPS 2026Class-Domain Incremental Learning with Extensible Multi-Center Modeling
- NeurIPS 2026Collective Supervision for Unified Biomolecular Conformation and Dynamics Modeling with CoDyna
- NeurIPS 2026Colour me shocked: Exact Molecular Hessians from MLIPs in O(N) time using sparse differentiation!
- NeurIPS 2026Controllable Molecular Generative Foundation Models
- NeurIPS 2026CupOFMoCA: Coupled Objective-Guided Discrete Flows for Molecular Conjugate Assembly
- NeurIPS 2026DIAGNO: Diagonal Spherical Neural Operators for Heterogeneous Earth Dynamics Modeling
- NeurIPS 2026DiLaDiff: Distilled Latent-augmented Diffusion for Language Modeling
- NeurIPS 2026Discrete Neural Interlingua for Ontology-Agnostic EHR Modeling
- NeurIPS 2026DualDrift: Combining Forward and Reverse Drifts for One-Step Generative Modeling
- NeurIPS 2026Dynamic Context Modeling for Longitudinal Mental Health Monitoring under Distribution Shift
- NeurIPS 2026Emergent Biological Capabilities in a Foundation Model for Molecular Interactions
- NeurIPS 2026Express Language Modeling
- NeurIPS 2026Fixed-Point Masked Generative Modeling
- NeurIPS 2026Flexformer: Flexible Linear Transformer with Learnable Attention Kernel
- NeurIPS 2026Fractional State Space Transition for Long Sequence Modeling
- NeurIPS 2026Gauge-Symmetric Dual Lagrangian Frameworks for Born-Oppenheimer Molecular Dynamics
- NeurIPS 2026Generative Modeling via Drifting
- NeurIPS 2026Generative Molecular Morphing for Flexible-Size Design via Unbalanced Optimal Transport
- NeurIPS 2026Geometrically Disentangling Concept Learning from the Language Modeling Loss
- NeurIPS 2026Graph Energy Matching: Transport-Aligned Energy-Based Modeling for Graph Generation
- NeurIPS 2026Graph-Enhanced Attribute-Aware Modeling for Cloth-Changing Person Re-Identification
- NeurIPS 2026HeatKV: Head-tuned KV-cache Compression for Visual Autoregressive Modeling
- NeurIPS 2026Horizontal Diffusion Models: Score-based Generative Modeling on Frame-Connection Geometry
- NeurIPS 2026Hypergraph Modeling of Transformer Attention for Hallucination Detection
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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.