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 5 of 12

201. NeurIPS 2026Structure-aware Reinforcement Learning for Protein Directed Evolution
202. NeurIPS 2026Temporal Selective Exploration for Reinforcement Learning-Guided Continuous-Discrete Flow Matching in 3D Molecular Design
203. NeurIPS 2026TrialAgentBench: Evaluating AI Agents for Clinical-Trial Analysis and Long-Horizon Drug-Development Decisions
204. NeurIPS 2026Trustworthy Retrosynthesis: Eliminating Hallucinations with a Diverse Ensemble of Reaction Scorers
205. NeurIPS 2026Two Stages of Folding: Convergent Mechanisms in AI Protein Folding Trunks
206. NeurIPS 2026UniFlowDock: Flexible Docking with Complete Equivariant Velocity Fields
207. NeurIPS 2026Unsupervised Concept Discovery with Dirichlet Concept Diffusion Models
208. NeurIPS 2026Virtual Double Oracle: Faster Convergence by Leveraging Strategies That Were Watching All Along
209. NeurIPS 2026Weather-Robust Cross-View Geo-Localization via Prototype-Based Semantic Part Discovery
210. NeurIPS 2026When Does Knowing the State Help? Diagnosing Process vs. Outcome Reward Design
211. NeurIPS 2026When Transcriptomic Foundation Models Scale: Domain-Focused Pretraining for Drug Development in Immunology and Inflammation
212. CVPR 2025Adaptive Part Learning for Fine-Grained Generalized Category Discovery: A Plug-and-Play Enhancement
213. CVPR 2025AnomalyNCD: Towards Novel Anomaly Class Discovery in Industrial Scenarios
214. CVPR 2025DiSciPLE: Learning Interpretable Programs for Scientific Visual Discovery
215. CVPR 2025HuMoCon: Concept Discovery for Human Motion Understanding
216. CVPR 2025Hyperbolic Category Discovery
217. CVPR 2025Joint Out-of-Distribution Filtering and Data Discovery Active Learning
218. CVPR 2025Less Attention is More: Prompt Transformer for Generalized Category Discovery
219. CVPR 2025MOS: Modeling Object-Scene Associations in Generalized Category Discovery
220. CVPR 2025Multi-modal Contrastive Learning with Negative Sampling Calibration for Phenotypic Drug Discovery
221. CVPR 2025Towards Human-Understandable Multi-Dimensional Concept Discovery
222. CVPR 2025UNICL-SAM: Uncertainty-Driven In-Context Segmentation with Part Prototype Discovery
223. CVPR 2025Unsupervised Discovery of Facial Landmarks and Head Pose
224. ICLR 20253DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery
225. ICLR 2025A Conditional Independence Test in the Presence of Discretization
226. ICLR 2025A Meta-Learning Approach to Bayesian Causal Discovery
227. ICLR 2025A Skewness-Based Criterion for Addressing Heteroscedastic Noise in Causal Discovery
228. ICLR 2025AnalogGenie: A Generative Engine for Automatic Discovery of Analog Circuit Topologies
229. ICLR 2025Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences
230. ICLR 2025Boltzmann-Aligned Inverse Folding Model as a Predictor of Mutational Effects on Protein-Protein Interactions
231. ICLR 2025CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
232. ICLR 2025CheapNet: Cross-attention on Hierarchical representations for Efficient protein-ligand binding Affinity Prediction
233. ICLR 2025Concept Bottleneck Language Models For Protein Design
234. ICLR 2025Conditional Testing based on Localized Conformal $p$-values
235. ICLR 2025CycleResearcher: Improving Automated Research via Automated Review
236. ICLR 2025DebGCD: Debiased Learning with Distribution Guidance for Generalized Category Discovery
237. ICLR 2025DiscoveryBench: Towards Data-Driven Discovery with Large Language Models
238. ICLR 2025Efficient and Trustworthy Causal Discovery with Latent Variables and Complex Relations
239. ICLR 2025Efficient Automated Circuit Discovery in Transformers using Contextual Decomposition
240. ICLR 2025Efficient Biological Data Acquisition through Inference Set Design
241. ICLR 2025Fast Uncovering of Protein Sequence Diversity from Structure
242. ICLR 2025Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models
243. ICLR 2025Generalized Behavior Learning from Diverse Demonstrations
244. ICLR 2025Generative Flows on Synthetic Pathway for Drug Design
245. ICLR 2025HiLo: A Learning Framework for Generalized Category Discovery Robust to Domain Shifts
246. ICLR 2025Hotspot-Driven Peptide Design via Multi-Fragment Autoregressive Extension
247. ICLR 2025Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows
248. ICLR 2025InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization
249. ICLR 2025Language Guided Skill Discovery
250. ICLR 2025Learning Molecular Representation in a Cell

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.