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 6 of 12

251. ICLR 2025Learning to engineer protein flexibility
252. ICLR 2025Linear SCM Identification in the Presence of Confounders and Gaussian Noise
253. ICLR 2025LLM-SR: Scientific Equation Discovery via Programming with Large Language Models
254. ICLR 2025Matrix Product Sketching via Coordinated Sampling
255. ICLR 2025MorphoDiff: Cellular Morphology Painting with Diffusion Models
256. ICLR 2025Multi-domain Distribution Learning for De Novo Drug Design
257. ICLR 2025Optimistic Games for Combinatorial Bayesian Optimization with Application to Protein Design
258. ICLR 2025PhysPDE: Rethinking PDE Discovery and a Physical Hypothesis Selection Benchmark
259. ICLR 2025ProtComposer: Compositional Protein Structure Generation with 3D Ellipsoids
260. ICLR 2025Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs
261. ICLR 2025Rethinking the generalization of drug target affinity prediction algorithms via similarity aware evaluation
262. ICLR 2025Root Cause Analysis of Anomalies in Multivariate Time Series through Granger Causal Discovery
263. ICLR 2025ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
264. ICLR 2025Signature Kernel Conditional Independence Tests in Causal Discovery for Stochastic Processes
265. ICLR 2025Steering Protein Family Design through Profile Bayesian Flow
266. ICLR 2025The Computational Complexity of Circuit Discovery for Inner Interpretability
267. ICLR 2025The Ramanujan Library - Automated Discovery on the Hypergraph of Integer Relations
268. ICLR 2025UniMatch: Universal Matching from Atom to Task for Few-Shot Drug Discovery
269. ICLR 2025Watch Less, Do More: Implicit Skill Discovery for Video-Conditioned Policy
270. ICLR 2025When do GFlowNets learn the right distribution?
271. ICLR 2025When Selection Meets Intervention: Additional Complexities in Causal Discovery
272. ICML 2025Active Learning for Efficient Discovery of Optimal Combinatorial Perturbations
273. ICML 2025AlphaQCM: Alpha Discovery in Finance with Distributional Reinforcement Learning
274. ICML 2025Arrow: Accelerator for Time Series Causal Discovery with Time Weaving
275. ICML 2025AtlasD: Automatic Local Symmetry Discovery
276. ICML 2025Automated Hypothesis Validation with Agentic Sequential Falsifications
277. ICML 2025Bayesian Active Learning for Bivariate Causal Discovery
278. ICML 2025Bivariate Causal Discovery with Proxy Variables: Integral Solving and Beyond
279. ICML 2025BounDr.E: Predicting Drug-likeness via Biomedical Knowledge Alignment and EM-like One-Class Boundary Optimization
280. ICML 2025Causal Discovery from Conditionally Stationary Time Series
281. ICML 2025CellFlux: Simulating Cellular Morphology Changes via Flow Matching
282. ICML 2025CombiMOTS: Combinatorial Multi-Objective Tree Search for Dual-Target Molecule Generation
283. ICML 2025Compositional Flows for 3D Molecule and Synthesis Pathway Co-design
284. ICML 2025Continuous Bayesian Model Selection for Multivariate Causal Discovery
285. ICML 2025e-GAI: e-value-based Generalized $\alpha$-Investing for Online False Discovery Rate Control
286. ICML 2025Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks
287. ICML 2025Enhancing Ligand Validity and Affinity in Structure-Based Drug Design with Multi-Reward Optimization
288. ICML 2025Explicit Discovery of Nonlinear Symmetries from Dynamic Data
289. ICML 2025Extracting Rare Dependence Patterns via Adaptive Sample Reweighting
290. ICML 2025Generalized Category Discovery via Reciprocal Learning and Class-Wise Distribution Regularization
291. ICML 2025GenMol: A Drug Discovery Generalist with Discrete Diffusion
292. ICML 2025Geometric Representation Condition Improves Equivariant Molecule Generation
293. ICML 2025IBCircuit: Towards Holistic Circuit Discovery with Information Bottleneck
294. ICML 2025Identification of Latent Confounders via Investigating the Tensor Ranks of the Nonlinear Observations
295. ICML 2025KinDEL: DNA-Encoded Library Dataset for Kinase Inhibitors
296. ICML 2025Latent Variable Causal Discovery under Selection Bias
297. ICML 2025LLM-Augmented Chemical Synthesis and Design Decision Programs
298. ICML 2025Mechanistic PDE Networks for Discovery of Governing Equations
299. ICML 2025MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning
300. ICML 2025MITIGATING OVER-EXPLORATION IN LATENT SPACE OPTIMIZATION USING LES

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.