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

130 papers, page 1 of 3

1. ICLR 2026A Hierarchical Circuit Symbolic Discovery Framework for Efficient Logic Optimization
2. ICLR 2026Adaptive Gaussian Expansion for On-the-fly Category Discovery
3. ICLR 2026Bures Generalized Category Discovery
4. ICLR 2026CAPSUL: A Comprehensive Human Protein Benchmark for Subcellular Localization
5. ICLR 2026Causal Discovery in the Wild: A Voting-Theoretic Ensemble Approach
6. ICLR 2026Causal Discovery via Quantile Partial Effect
7. ICLR 2026ConfHit: Conformal Generative Design via Nested Testing
8. ICLR 2026Differentially Private Domain Discovery
9. ICLR 2026Disentangled representation learning through unsupervised symmetry group discovery
10. ICLR 2026Drugging the Undruggable: Benchmarking and Modeling Fragment-Based Screening
11. ICLR 2026DrugTrail: Explainable Drug Discovery via Structured Reasoning and Druggability‑Tailored Preference Optimization
12. ICLR 2026Exploring Synthesizable Chemical Space with Iterative Pathway Refinements
13. ICLR 2026Flow Expansion via Verifier-Constrained Noised State Space Exploration
14. ICLR 2026Formal Mechanistic Interpretability: Automated Circuit Discovery with Provable Guarantees
15. ICLR 2026FragFM: Hierarchical Framework for Efficient Molecule Generation via Fragment-Level Discrete Flow Matching
16. ICLR 2026From Concepts to Components: Concept-Agnostic Attention Module Discovery in Transformers
17. ICLR 2026GEPA: Reflective Prompt Evolution Can Outperform Reinforcement Learning
18. ICLR 2026GRAM-DTI: Adaptive Multimodal Representation Learning for Drug–Target Interaction Prediction
19. ICLR 2026Hedonic Neurons: A Mechanistic Mapping of Latent Coalitions in Transformer MLPs
20. ICLR 2026Influence without Confounding: Causal Discovery from Temporal Data with Long-term Carry-over Effects
21. ICLR 2026Interpolation-Based Conditioning of Flow Matching Models for Bioisosteric Ligand Design
22. ICLR 2026KGOT: Unified Knowledge Graph and Optimal Transport Pseudo-Labeling for Molecule-Protein Interaction Prediction
23. ICLR 2026Multi-Condition Conformal Selection
24. ICLR 2026Multi-state Protein Design with DynamicMPNN
25. ICLR 2026On Discovering Algorithms for Adversarial Imitation Learning
26. ICLR 2026Pallatom-Ligand: an All-Atom Diffusion Model for Designing Ligand-Binding Proteins
27. ICLR 2026PepBenchmark: A Standardized Benchmark for Peptide Machine Learning
28. ICLR 2026PRISM: Progressive Robust Learning for Open-World Continual Category Discovery
29. ICLR 2026RECON: Robust symmetry discovery via Explicit Canonical Orientation Normalization
30. ICLR 2026Reference Guided Skill Discovery
31. ICLR 2026Refine Drugs, Don’t Complete Them: Uniform-Source Discrete Flows for Fragment-Based Drug Discovery
32. ICLR 2026SAIR: Enabling Deep Learning for Protein-Ligand Interactions with a Synthetic Structural Dataset
33. ICLR 2026Scaling Multi-Task Bayesian Optimization with Large Language Models
34. ICLR 2026ShinkaEvolve: Towards Open-Ended and Sample-Efficient Program Evolution
35. ICLR 2026SpectralGCD: Spectral Concept Selection and Cross-modal Representation Learning for Generalized Category Discovery
36. ICLR 2026SYNC: Measuring and Advancing Synthesizability in Structure-Based Drug Design
37. ICLR 2026Toward Safer Diffusion Language Models: Discovery and Mitigation of Priming Vulnerability
38. ICLR 20253DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery
39. ICLR 2025A Conditional Independence Test in the Presence of Discretization
40. ICLR 2025A Meta-Learning Approach to Bayesian Causal Discovery
41. ICLR 2025A Skewness-Based Criterion for Addressing Heteroscedastic Noise in Causal Discovery
42. ICLR 2025AnalogGenie: A Generative Engine for Automatic Discovery of Analog Circuit Topologies
43. ICLR 2025Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences
44. ICLR 2025Boltzmann-Aligned Inverse Folding Model as a Predictor of Mutational Effects on Protein-Protein Interactions
45. ICLR 2025CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
46. ICLR 2025CheapNet: Cross-attention on Hierarchical representations for Efficient protein-ligand binding Affinity Prediction
47. ICLR 2025Concept Bottleneck Language Models For Protein Design
48. ICLR 2025Conditional Testing based on Localized Conformal $p$-values
49. ICLR 2025CycleResearcher: Improving Automated Research via Automated Review
50. ICLR 2025DebGCD: Debiased Learning with Distribution Guidance for Generalized Category Discovery

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.