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 5 of 5

201. NeurIPS 2024Prototypical Hash Encoding for On-the-Fly Fine-Grained Category Discovery
202. NeurIPS 2024QWO: Speeding Up Permutation-Based Causal Discovery in LiGAMs
203. NeurIPS 2024ReactZyme: A Benchmark for Enzyme-Reaction Prediction
204. NeurIPS 2024Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design
205. NeurIPS 2024RGFN: Synthesizable Molecular Generation Using GFlowNets
206. NeurIPS 2024S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search
207. NeurIPS 2024SkiLD: Unsupervised Skill Discovery Guided by Factor Interactions
208. NeurIPS 2024Symmetry Discovery Beyond Affine Transformations
209. NeurIPS 2024Symmetry-Informed Governing Equation Discovery
210. NeurIPS 2024Towards Stable Representations for Protein Interface Prediction
211. NeurIPS 2024UniIF: Unified Molecule Inverse Folding
212. NeurIPS 2024UniTox: Leveraging LLMs to Curate a Unified Dataset of Drug-Induced Toxicity from FDA Labels
213. NeurIPS 2024WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking
214. NeurIPS 20233D molecule generation by denoising voxel grids
215. NeurIPS 2023An Optimization-based Approach To Node Role Discovery in Networks: Approximating Equitable Partitions
216. NeurIPS 2023AVIDa-hIL6: A Large-Scale VHH Dataset Produced from an Immunized Alpaca for Predicting Antigen-Antibody Interactions
217. NeurIPS 2023BayesDAG: Gradient-Based Posterior Inference for Causal Discovery
218. NeurIPS 2023Bayesian Active Causal Discovery with Multi-Fidelity Experiments
219. NeurIPS 2023CoDrug: Conformal Drug Property Prediction with Density Estimation under Covariate Shift
220. NeurIPS 2023Contrastive Training of Complex-Valued Autoencoders for Object Discovery
221. NeurIPS 2023D-CIPHER: Discovery of Closed-form Partial Differential Equations
222. NeurIPS 2023Deep Contract Design via Discontinuous Networks
223. NeurIPS 2023DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
224. NeurIPS 2023Error Discovery By Clustering Influence Embeddings
225. NeurIPS 2023FABind: Fast and Accurate Protein-Ligand Binding
226. NeurIPS 2023False Discovery Proportion control for aggregated Knockoffs
227. NeurIPS 2023Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration
228. NeurIPS 2023Homotopy-based training of NeuralODEs for accurate dynamics discovery
229. NeurIPS 2023Learn to Categorize or Categorize to Learn? Self-Coding for Generalized Category Discovery
230. NeurIPS 2023Lo-Hi: Practical ML Drug Discovery Benchmark
231. NeurIPS 2023Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion
232. NeurIPS 2023Protein Design with Guided Discrete Diffusion
233. NeurIPS 2023ProteinNPT: Improving Protein Property Prediction and Design with Non-Parametric Transformers
234. NeurIPS 2023Sample-efficient Multi-objective Molecular Optimization with GFlowNets

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.