Drug Discovery papers, 2023–2026

Key findings

• Drug Discovery went from 79 papers in 2023 to 211 in 2026, roughly 2.7x in three years.
• NeurIPS publishes the most Drug Discovery work: 234 papers from 2023 to 2026, 40% of the four-venue total.
• The fastest-growing overlap is with Applications · chemistry physics and earth sciences: papers tagged with both rose from 1 in 2023 to 42 in 2026.
• Among the 5 topics under Health and Life Sciences, it ranks #2 by 2026 paper count; the fastest grower in the group, Clinical NLP, is up 3.2x versus 2.7x here.

Representative papers

Spread across years and venues so every edition shows up

• NeurIPS 2026ACER: Towards Generalizable Protein-ligand Co-folding
• ICML 2026Adaptive Symmetry Discovery for Dynamical System Identification
• ICLR 2026Bures Generalized Category Discovery
• CVPR 2026Learning Like Humans Analogical Concept Learning for Generalized Category Discovery
• NeurIPS 2025AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
• ICML 2025Explicit Discovery of Nonlinear Symmetries from Dynamic Data
• ICLR 2025CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
• CVPR 2025Adaptive Part Learning for Fine-Grained Generalized Category Discovery: A Plug-and-Play Enhancement
• NeurIPS 2024A SARS-CoV-2 Interaction Dataset and VHH Sequence Corpus for Antibody Language Models
• ICML 2024Amortized Equation Discovery in Hybrid Dynamical Systems
• ICLR 2024Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment
• CVPR 2024Federated Generalized Category Discovery
• NeurIPS 2023An Optimization-based Approach To Node Role Discovery in Networks: Approximating Equitable Partitions
• ICML 2023A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining
• ICLR 2023Context-enriched molecule representations improve few-shot drug discovery
• CVPR 2023Bootstrap Your Own Prior: Towards Distribution-Agnostic Novel Class Discovery
• NeurIPS 2026Active Flow Expansion for Out-of-Distribution Discovery: from Theory to Molecules
• ICML 2026CURE: Consistency-under-Unified Semantic Regularization for Generalized Category Discovery
• ICLR 2026Exploring Synthesizable Chemical Space with Iterative Pathway Refinements
• CVPR 2026TAR Token-Aware Refinement for Fine-grained Generalized Category Discovery

All Drug Discovery papers

163 papers, page 1 of 4

1. CVPR 2025Adaptive Part Learning for Fine-Grained Generalized Category Discovery: A Plug-and-Play Enhancement
2. CVPR 2025AnomalyNCD: Towards Novel Anomaly Class Discovery in Industrial Scenarios
3. CVPR 2025DiSciPLE: Learning Interpretable Programs for Scientific Visual Discovery
4. CVPR 2025HuMoCon: Concept Discovery for Human Motion Understanding
5. CVPR 2025Hyperbolic Category Discovery
6. CVPR 2025Joint Out-of-Distribution Filtering and Data Discovery Active Learning
7. CVPR 2025Less Attention is More: Prompt Transformer for Generalized Category Discovery
8. CVPR 2025MOS: Modeling Object-Scene Associations in Generalized Category Discovery
9. CVPR 2025Multi-modal Contrastive Learning with Negative Sampling Calibration for Phenotypic Drug Discovery
10. CVPR 2025Towards Human-Understandable Multi-Dimensional Concept Discovery
11. CVPR 2025UNICL-SAM: Uncertainty-Driven In-Context Segmentation with Part Prototype Discovery
12. CVPR 2025Unsupervised Discovery of Facial Landmarks and Head Pose
13. ICLR 20253DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery
14. ICLR 2025A Conditional Independence Test in the Presence of Discretization
15. ICLR 2025A Meta-Learning Approach to Bayesian Causal Discovery
16. ICLR 2025A Skewness-Based Criterion for Addressing Heteroscedastic Noise in Causal Discovery
17. ICLR 2025AnalogGenie: A Generative Engine for Automatic Discovery of Analog Circuit Topologies
18. ICLR 2025Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences
19. ICLR 2025Boltzmann-Aligned Inverse Folding Model as a Predictor of Mutational Effects on Protein-Protein Interactions
20. ICLR 2025CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
21. ICLR 2025CheapNet: Cross-attention on Hierarchical representations for Efficient protein-ligand binding Affinity Prediction
22. ICLR 2025Concept Bottleneck Language Models For Protein Design
23. ICLR 2025Conditional Testing based on Localized Conformal $p$-values
24. ICLR 2025CycleResearcher: Improving Automated Research via Automated Review
25. ICLR 2025DebGCD: Debiased Learning with Distribution Guidance for Generalized Category Discovery
26. ICLR 2025DiscoveryBench: Towards Data-Driven Discovery with Large Language Models
27. ICLR 2025Efficient and Trustworthy Causal Discovery with Latent Variables and Complex Relations
28. ICLR 2025Efficient Automated Circuit Discovery in Transformers using Contextual Decomposition
29. ICLR 2025Efficient Biological Data Acquisition through Inference Set Design
30. ICLR 2025Fast Uncovering of Protein Sequence Diversity from Structure
31. ICLR 2025Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models
32. ICLR 2025Generalized Behavior Learning from Diverse Demonstrations
33. ICLR 2025Generative Flows on Synthetic Pathway for Drug Design
34. ICLR 2025HiLo: A Learning Framework for Generalized Category Discovery Robust to Domain Shifts
35. ICLR 2025Hotspot-Driven Peptide Design via Multi-Fragment Autoregressive Extension
36. ICLR 2025Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows
37. ICLR 2025InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization
38. ICLR 2025Language Guided Skill Discovery
39. ICLR 2025Learning Molecular Representation in a Cell
40. ICLR 2025Learning to engineer protein flexibility
41. ICLR 2025Linear SCM Identification in the Presence of Confounders and Gaussian Noise
42. ICLR 2025LLM-SR: Scientific Equation Discovery via Programming with Large Language Models
43. ICLR 2025Matrix Product Sketching via Coordinated Sampling
44. ICLR 2025MorphoDiff: Cellular Morphology Painting with Diffusion Models
45. ICLR 2025Multi-domain Distribution Learning for De Novo Drug Design
46. ICLR 2025Optimistic Games for Combinatorial Bayesian Optimization with Application to Protein Design
47. ICLR 2025PhysPDE: Rethinking PDE Discovery and a Physical Hypothesis Selection Benchmark
48. ICLR 2025ProtComposer: Compositional Protein Structure Generation with 3D Ellipsoids
49. ICLR 2025Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs
50. ICLR 2025Rethinking the generalization of drug target affinity prediction algorithms via similarity aware evaluation

FAQ

How many Drug Discovery papers were published at NeurIPS, ICLR, ICML and CVPR from 2023 to 2026?

578 in total: 79 in 2023, 125 in 2024, 163 in 2025, 211 in 2026.

How many Drug Discovery papers are at NeurIPS 2026?

NeurIPS 2026 has 100 Drug Discovery papers, versus 64 the year before.

How many Drug Discovery papers are at ICLR 2026?

ICLR 2026 has 37 Drug Discovery papers, versus 48 the year before.

How many Drug Discovery papers are at ICML 2026?

ICML 2026 has 63 Drug Discovery papers, versus 39 the year before.

How many Drug Discovery papers are at CVPR 2026?

CVPR 2026 has 11 Drug Discovery papers, versus 12 the year before.

Which conference publishes the most Drug Discovery papers?

NeurIPS, with 234 papers from 2023 to 2026.