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

578 papers, page 7 of 12

301. ICML 2025Neural Discovery in Mathematics: Do Machines Dream of Colored Planes?
302. ICML 2025P(all-atom) Is Unlocking New Path For Protein Design
303. ICML 2025Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule
304. ICML 2025Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation
305. ICML 2025Relational Invariant Learning for Robust Solvation Free Energy Prediction
306. ICML 2025Sidechain conditioning and modeling for full-atom protein sequence design with FAMPNN
307. ICML 2025Since Faithfulness Fails: The Performance Limits of Neural Causal Discovery
308. ICML 2025Symmetry-Driven Discovery of Dynamical Variables in Molecular Simulations
309. ICML 2025UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design
310. ICML 2025ViTally Consistent: Scaling Biological Representation Learning for Cell Microscopy
311. NeurIPS 2025A Dataset for Distilling Knowledge Priors from Literature for Therapeutic Design
312. NeurIPS 2025AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
313. NeurIPS 2025Accelerating 3D Molecule Generative Models with Trajectory Diagnosis
314. NeurIPS 2025Accurately Predicting Protein Mutational Effects via a Hierarchical Many-Body Attention Network
315. NeurIPS 2025Active Target Discovery under Uninformative Priors: The Power of Permanent and Transient Memory
316. NeurIPS 2025AlphaFold Database Debiasing for Robust Inverse Folding
317. NeurIPS 2025Ambient Proteins - Training Diffusion Models on Noisy Structures
318. NeurIPS 2025An Efficient Local Search Approach for Polarized Community Discovery in Signed Networks
319. NeurIPS 2025AutoSciDACT: Automated Scientific Discovery through Contrastive Embedding and Hypothesis Testing
320. NeurIPS 2025BioCG: Constrained Generative Modeling for Biochemical Interaction Prediction
321. NeurIPS 2025Causal Mixture Models: Characterization and Discovery
322. NeurIPS 2025CausalDynamics: A large‐scale benchmark for structural discovery of dynamical causal models
323. NeurIPS 2025CIDD: Collaborative Intelligence for Structure-Based Drug Design Empowered by LLMs
324. NeurIPS 2025Consistent Supervised-Unsupervised Alignment for Generalized Category Discovery
325. NeurIPS 2025Controllable 3D Molecular Generation for Structure-Based Drug Design Through Bayesian Flow Networks and Gradient Integration
326. NeurIPS 2025Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization
327. NeurIPS 2025CPSea: Large-scale cyclic peptide-protein complex dataset for machine learning in cyclic peptide design
328. NeurIPS 2025Deciphering the Extremes: A Novel Approach for Pathological Long-tailed Recognition in Scientific Discovery
329. NeurIPS 2025DecoyDB: A Dataset for Graph Contrastive Learning in Protein-Ligand Binding Affinity Prediction
330. NeurIPS 2025Deep Taxonomic Networks for Unsupervised Hierarchical Prototype Discovery
331. NeurIPS 2025Differentiable Constraint-Based Causal Discovery
332. NeurIPS 2025Differentiable Cyclic Causal Discovery Under Unmeasured Confounders
333. NeurIPS 2025Discovering Data Structures: Nearest Neighbor Search and Beyond
334. NeurIPS 2025DynaPhArM: Adaptive and Physics-Constrained Modeling for Target-Drug Complexes with Drug-Specific Adaptations
335. NeurIPS 2025Enhancing Bioactivity Prediction via Spatial Emptiness Representation of Protein-ligand Complex and Union of Multiple Pockets
336. NeurIPS 2025FedLPA: Local Prior Alignment for Heterogeneous Federated Generalized Category Discovery
337. NeurIPS 2025FIGRDock: Fast Interaction-Guided Regression for Flexible Docking
338. NeurIPS 2025ForceFM: Enhancing Protein-Ligand Predictions through Force-Guided Flow Matching
339. NeurIPS 2025Foundation Models for Scientific Discovery: From Paradigm Enhancement to Paradigm Transition
340. NeurIPS 2025Generalized Category Discovery under Domain Shift: A Frequency Domain Perspective
341. NeurIPS 2025GLNCD: Graph-Level Novel Category Discovery
342. NeurIPS 2025HIDISC: A Hyperbolic Framework for Domain Generalization with Generalized Category Discovery
343. NeurIPS 2025Implicit Generative Property Enhancer
344. NeurIPS 2025Integrating Drug Substructures and Longitudinal Electronic Health Records for Personalized Drug Recommendation
345. NeurIPS 2025Iterative Foundation Model Fine-Tuning on Multiple Rewards
346. NeurIPS 2025JAMUN: Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensemble Generation
347. NeurIPS 2025Latent Principle Discovery for Language Model Self-Improvement
348. NeurIPS 2025Latent Retrieval Augmented Generation of Cross-Domain Protein Binders
349. NeurIPS 2025Manipulating 3D Molecules in a Fixed-Dimensional E(3)-Equivariant Latent Space
350. NeurIPS 2025MLRC-Bench: Can Language Agents Solve Machine Learning Research Challenges?

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.