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

234 papers, page 1 of 5

1. NeurIPS 2026A Systematic Evaluation of Co-folding Model Representations for Small-Molecule Learning
2. NeurIPS 2026ACER: Towards Generalizable Protein-ligand Co-folding
3. NeurIPS 2026Act, Validate, Adapt: Closing the Causal Discovery-Control Loop
4. NeurIPS 2026Active Flow Expansion for Out-of-Distribution Discovery: from Theory to Molecules
5. NeurIPS 2026AdaPaD: Adaptive Parallel Deflation for PEFT with Self-Correcting Rank Discovery
6. NeurIPS 2026AI for Drug Discovery Models Often Do Not Learn as Expected and How to Diagnose These Failure Modes
7. NeurIPS 2026AIRA-Compose: Agentic Discovery of Neural Architectures
8. NeurIPS 2026AlloGen: Conformation-Selective Binder Design with Differential State Scoring
9. NeurIPS 2026Anchored Protein Engineering
10. NeurIPS 2026AptaBench: A Benchmark for Aptamer-Small Molecule Binding
11. NeurIPS 2026Attention-Based Pretraining for Unsupervised Amortized Causal Discovery
12. NeurIPS 2026Auditing the Judge: Human-Grounded Bias Discovery, Quantification, and Mitigation in LLM Judges
13. NeurIPS 2026Automated Kernel Discovery Towards Understanding High-dimensional Bayesian Optimization
14. NeurIPS 2026Ballad: Bandit-Based LLM Routing for Automated Heuristic Discovery
15. NeurIPS 2026Beyond Drug Discovery: The Nanotechnology Molecular Optimization (NMO) Benchmark
16. NeurIPS 2026Bridging Sequence and Structure with Unified Domain Adaptation for Drug-Target Interaction Prediction
17. NeurIPS 2026Causal Discovery from Unseen Environments
18. NeurIPS 2026Causal discovery needs explicit epistemic standards
19. NeurIPS 2026Causal Discovery Under Hard Selection Bias: A New Robust Score-Matching Approach
20. NeurIPS 2026Causal Discovery under Time-Varying Delays
21. NeurIPS 2026Causal Discovery via Transformed Low-Rank Quantile Surfaces
22. NeurIPS 2026Causal Discovery with False Positive Error Control
23. NeurIPS 2026CausalBind: Causal Modeling and Learning for Protein-Molecule Virtual Screening
24. NeurIPS 2026CausalTab: Pretraining Across Causal Environments for Tabular Causal Discovery
25. NeurIPS 2026ColdDDI: Evaluating Knowledge Utilization in Cold-Start Drug-Drug Interaction Prediction
26. NeurIPS 2026Compact SO(3) Equivariant Atomistic Foundation Models via Structural Pruning
27. NeurIPS 2026Computational Dynamic Mechanism Design
28. NeurIPS 2026Confidence-Based Diffusion Sampling with Geometric Readiness Awareness for Accelerated Structure-based Drug Design
29. NeurIPS 2026Contrastive Discovery: Open-Ended Scientific Discovery over Competing Explanations
30. NeurIPS 2026Cross-Model Circuit Discovery
31. NeurIPS 2026Crosscoding Through Time: Sparse Feature Discovery Across Sequence Positions
32. NeurIPS 2026CruxBench: A Benchmark of Information Discovery
33. NeurIPS 2026Deep-Koopman-KANDy: Dictionary Discovery for Deep-Koopman Operators with Kolmogorov-Arnold Networks for Dynamics
34. NeurIPS 2026DETS: An Interval-Censored Evidential Sampling Framework for Cross-Domain Scientific Discovery
35. NeurIPS 2026Dexterous Skill Discovery via Topology-Aware Wasserstein Dependency
36. NeurIPS 2026DISCOVER: Online Variance-Guided Data Discovery for Budgeted Multimodal GRPO
37. NeurIPS 2026DrugSAGE: Self-evolving Agent Experience for Efficient State-of-the-Art Drug Discovery
38. NeurIPS 2026Energy-Adaptive Equivariant State Space Models for Noise-Robust Protein Structure Representation
39. NeurIPS 2026Entangled Schrödinger Bridge Matching
40. NeurIPS 2026Fiedler-Regularized Causal Discovery for Sparse Connected DAGs
41. NeurIPS 2026Finite Resources False Discovery Rate Control on Structured Hypothesis Spaces
42. NeurIPS 2026Flexible Flows for Biological Sequence Design
43. NeurIPS 2026From I/O to Code with Discovery Agent
44. NeurIPS 2026Generating Physically Consistent Molecules with Energy-Based Models
45. NeurIPS 2026GenZ: Hybrid statistical–foundational models for knowledge discovery from real-valued multidimensional targets
46. NeurIPS 2026GraDE: A Graph Diffusion Estimator for Frequent Subgraph Discovery in Neural Architectures
47. NeurIPS 2026Hodge Laplacian Quasi-Harmonic Flows for Option Discovery
48. NeurIPS 2026HyperTree: Scalable Unsupervised Hierarchy Discovery in Hyperbolic Space
49. NeurIPS 2026Improving constraint-based discovery with robust propagation and LLM priors
50. NeurIPS 2026Integrating Background Knowledge for Scalable Causal 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.