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 3 of 5

101. NeurIPS 2025A Dataset for Distilling Knowledge Priors from Literature for Therapeutic Design
102. NeurIPS 2025AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
103. NeurIPS 2025Accelerating 3D Molecule Generative Models with Trajectory Diagnosis
104. NeurIPS 2025Accurately Predicting Protein Mutational Effects via a Hierarchical Many-Body Attention Network
105. NeurIPS 2025Active Target Discovery under Uninformative Priors: The Power of Permanent and Transient Memory
106. NeurIPS 2025AlphaFold Database Debiasing for Robust Inverse Folding
107. NeurIPS 2025Ambient Proteins - Training Diffusion Models on Noisy Structures
108. NeurIPS 2025An Efficient Local Search Approach for Polarized Community Discovery in Signed Networks
109. NeurIPS 2025AutoSciDACT: Automated Scientific Discovery through Contrastive Embedding and Hypothesis Testing
110. NeurIPS 2025BioCG: Constrained Generative Modeling for Biochemical Interaction Prediction
111. NeurIPS 2025Causal Mixture Models: Characterization and Discovery
112. NeurIPS 2025CausalDynamics: A large‐scale benchmark for structural discovery of dynamical causal models
113. NeurIPS 2025CIDD: Collaborative Intelligence for Structure-Based Drug Design Empowered by LLMs
114. NeurIPS 2025Consistent Supervised-Unsupervised Alignment for Generalized Category Discovery
115. NeurIPS 2025Controllable 3D Molecular Generation for Structure-Based Drug Design Through Bayesian Flow Networks and Gradient Integration
116. NeurIPS 2025Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization
117. NeurIPS 2025CPSea: Large-scale cyclic peptide-protein complex dataset for machine learning in cyclic peptide design
118. NeurIPS 2025Deciphering the Extremes: A Novel Approach for Pathological Long-tailed Recognition in Scientific Discovery
119. NeurIPS 2025DecoyDB: A Dataset for Graph Contrastive Learning in Protein-Ligand Binding Affinity Prediction
120. NeurIPS 2025Deep Taxonomic Networks for Unsupervised Hierarchical Prototype Discovery
121. NeurIPS 2025Differentiable Constraint-Based Causal Discovery
122. NeurIPS 2025Differentiable Cyclic Causal Discovery Under Unmeasured Confounders
123. NeurIPS 2025Discovering Data Structures: Nearest Neighbor Search and Beyond
124. NeurIPS 2025DynaPhArM: Adaptive and Physics-Constrained Modeling for Target-Drug Complexes with Drug-Specific Adaptations
125. NeurIPS 2025Enhancing Bioactivity Prediction via Spatial Emptiness Representation of Protein-ligand Complex and Union of Multiple Pockets
126. NeurIPS 2025FedLPA: Local Prior Alignment for Heterogeneous Federated Generalized Category Discovery
127. NeurIPS 2025FIGRDock: Fast Interaction-Guided Regression for Flexible Docking
128. NeurIPS 2025ForceFM: Enhancing Protein-Ligand Predictions through Force-Guided Flow Matching
129. NeurIPS 2025Foundation Models for Scientific Discovery: From Paradigm Enhancement to Paradigm Transition
130. NeurIPS 2025Generalized Category Discovery under Domain Shift: A Frequency Domain Perspective
131. NeurIPS 2025GLNCD: Graph-Level Novel Category Discovery
132. NeurIPS 2025HIDISC: A Hyperbolic Framework for Domain Generalization with Generalized Category Discovery
133. NeurIPS 2025Implicit Generative Property Enhancer
134. NeurIPS 2025Integrating Drug Substructures and Longitudinal Electronic Health Records for Personalized Drug Recommendation
135. NeurIPS 2025Iterative Foundation Model Fine-Tuning on Multiple Rewards
136. NeurIPS 2025JAMUN: Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensemble Generation
137. NeurIPS 2025Latent Principle Discovery for Language Model Self-Improvement
138. NeurIPS 2025Latent Retrieval Augmented Generation of Cross-Domain Protein Binders
139. NeurIPS 2025Manipulating 3D Molecules in a Fixed-Dimensional E(3)-Equivariant Latent Space
140. NeurIPS 2025MLRC-Bench: Can Language Agents Solve Machine Learning Research Challenges?
141. NeurIPS 2025MOOSE-Chem2: Exploring LLM Limits in Fine-Grained Scientific Hypothesis Discovery via Hierarchical Search
142. NeurIPS 2025Near-Optimal Experiment Design in Linear non-Gaussian Cyclic Models
143. NeurIPS 2025NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models
144. NeurIPS 2025OligoGym: Curated Datasets and Benchmarks for Oligonucleotide Drug Discovery
145. NeurIPS 2025Online Feedback Efficient Active Target Discovery in Partially Observable Environments
146. NeurIPS 2025Partition to Evolve: Niching-enhanced Evolution with LLMs for Automated Algorithm Discovery
147. NeurIPS 2025Periodic Skill Discovery
148. NeurIPS 2025Prior-Guided Flow Matching for Target-Aware Molecule Design with Learnable Atom Number
149. NeurIPS 2025ProSpero: Active Learning for Robust Protein Design Beyond Wild-Type Neighborhoods
150. NeurIPS 2025Protein Design with Dynamic Protein Vocabulary

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.