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

125 papers, page 1 of 3

1. CVPR 2024Active Generalized Category Discovery
2. CVPR 2024Adaptive Slot Attention: Object Discovery with Dynamic Slot Number
3. CVPR 2024Contrastive Mean-Shift Learning for Generalized Category Discovery
4. CVPR 2024DIOD: Self-Distillation Meets Object Discovery
5. CVPR 2024Federated Generalized Category Discovery
6. CVPR 2024Molecular Data Programming: Towards Molecule Pseudo-labeling with Systematic Weak Supervision
7. CVPR 2024NoiseCLR: A Contrastive Learning Approach for Unsupervised Discovery of Interpretable Directions in Diffusion Models
8. CVPR 2024Novel Class Discovery for Ultra-Fine-Grained Visual Categorization
9. CVPR 2024Solving the Catastrophic Forgetting Problem in Generalized Category Discovery
10. CVPR 2024Understanding Video Transformers via Universal Concept Discovery
11. CVPR 2024Visual Concept Connectome (VCC): Open World Concept Discovery and their Interlayer Connections in Deep Models
12. ICLR 2024A Versatile Causal Discovery Framework to Allow Causally-Related Hidden Variables
13. ICLR 2024Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design
14. ICLR 2024BioBridge: Bridging Biomedical Foundation Models via Knowledge Graphs
15. ICLR 2024CoLiDE: Concomitant Linear DAG Estimation
16. ICLR 2024Conversational Drug Editing Using Retrieval and Domain Feedback
17. ICLR 2024Cycle Consistency Driven Object Discovery
18. ICLR 2024DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization
19. ICLR 2024Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms
20. ICLR 2024Federated Causal Discovery from Heterogeneous Data
21. ICLR 2024Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
22. ICLR 2024Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation
23. ICLR 2024ODE Discovery for Longitudinal Heterogeneous Treatment Effects Inference
24. ICLR 2024One-hot Generalized Linear Model for Switching Brain State Discovery
25. ICLR 2024Protein Discovery with Discrete Walk-Jump Sampling
26. ICLR 2024Protein-ligand binding representation learning from fine-grained interactions
27. ICLR 2024Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
28. ICLR 2024Removing Biases from Molecular Representations via Information Maximization
29. ICLR 2024Rethinking Branching on Exact Combinatorial Optimization Solver: The First Deep Symbolic Discovery Framework
30. ICLR 2024RetroBridge: Modeling Retrosynthesis with Markov Bridges
31. ICLR 2024Rigid Protein-Protein Docking via Equivariant Elliptic-Paraboloid Interface Prediction
32. ICLR 2024Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment
33. ICLR 2024Structural Estimation of Partially Observed Linear Non-Gaussian Acyclic Model: A Practical Approach with Identifiability
34. ICLR 2024Towards Faithful Explanations: Boosting Rationalization with Shortcuts Discovery
35. ICML 2024Adaptive Online Experimental Design for Causal Discovery
36. ICML 2024AlphaFold Meets Flow Matching for Generating Protein Ensembles
37. ICML 2024Amortized Equation Discovery in Hybrid Dynamical Systems
38. ICML 2024Automated Statistical Model Discovery with Language Models
39. ICML 2024Bivariate Causal Discovery using Bayesian Model Selection
40. ICML 2024ByMI: Byzantine Machine Identification with False Discovery Rate Control
41. ICML 2024CarbonNovo: Joint Design of Protein Structure and Sequence Using a Unified Energy-based Model
42. ICML 2024Causal Discovery via Conditional Independence Testing with Proxy Variables
43. ICML 2024Causal Discovery with Fewer Conditional Independence Tests
44. ICML 2024Challenges and Considerations in the Evaluation of Bayesian Causal Discovery
45. ICML 2024Constrained Ensemble Exploration for Unsupervised Skill Discovery
46. ICML 2024Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design
47. ICML 2024Diffusion Language Models Are Versatile Protein Learners
48. ICML 2024Drug Discovery with Dynamic Goal-aware Fragments
49. ICML 2024Entropy-Reinforced Planning with Large Language Models for Drug Discovery
50. ICML 2024Exploiting Negative Samples: A Catalyst for Cohort Discovery in Healthcare Analytics

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.