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 4 of 5

151. NeurIPS 2025Protein Inverse Folding From Structure Feedback
152. NeurIPS 2025ProtInvTree: Deliberate Protein Inverse Folding with Reward-guided Tree Search
153. NeurIPS 2025PSBench: a large-scale benchmark for estimating the accuracy of protein complex structural models
154. NeurIPS 2025Rationalized All-Atom Protein Design with Unified Multi-Modal Bayesian Flow
155. NeurIPS 2025Reinforced Active Learning for Large-Scale Virtual Screening with Learnable Policy Model
156. NeurIPS 2025Rethinking Circuit Completeness in Language Models: AND, OR, and ADDER Gates
157. NeurIPS 2025Revealing Multimodal Causality with Large Language Models
158. NeurIPS 2025Revolutionizing Training-Free NAS: Towards Efficient Automatic Proxy Discovery via Large Language Models
159. NeurIPS 2025Scalable and Cost-Efficient de Novo Template-Based Molecular Generation
160. NeurIPS 2025SEAL: Semantic-Aware Hierarchical Learning for Generalized Category Discovery
161. NeurIPS 2025Self-supervised Blending Structural Context of Visual Molecules for Robust Drug Interaction Prediction
162. NeurIPS 2025Self-Supervised Discovery of Neural Circuits in Spatially Patterned Neural Responses with Graph Neural Networks
163. NeurIPS 2025UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End Ligand Binding Site Detection
164. NeurIPS 2025UniZyme: A Unified Protein Cleavage Site Predictor Enhanced with Enzyme Active-Site Knowledge
165. NeurIPS 2024$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
166. NeurIPS 2024A benchmark for prediction of transcriptomic responses to chemical perturbations across cell types
167. NeurIPS 2024A SARS-CoV-2 Interaction Dataset and VHH Sequence Corpus for Antibody Language Models
168. NeurIPS 2024Bridge-IF: Learning Inverse Protein Folding with Markov Bridges
169. NeurIPS 2024Causal Discovery from Event Sequences by Local Cause-Effect Attribution
170. NeurIPS 2024Causal discovery with endogenous context variables
171. NeurIPS 2024Causal-learn: Causal Discovery in Python
172. NeurIPS 2024CausalStock: Deep End-to-end Causal Discovery for News-driven Multi-stock Movement Prediction
173. NeurIPS 2024Contrastive losses as generalized models of global epistasis
174. NeurIPS 2024Customized Subgraph Selection and Encoding for Drug-drug Interaction Prediction
175. NeurIPS 2024Data-Driven Discovery of Dynamical Systems in Pharmacology using Large Language Models
176. NeurIPS 2024Discovery of the Hidden World with Large Language Models
177. NeurIPS 2024Disentangled Unsupervised Skill Discovery for Efficient Hierarchical Reinforcement Learning
178. NeurIPS 2024Do's and Don'ts: Learning Desirable Skills with Instruction Videos
179. NeurIPS 2024FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational Learning
180. NeurIPS 2024FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling
181. NeurIPS 2024Flipped Classroom: Aligning Teacher Attention with Student in Generalized Category Discovery
182. NeurIPS 2024Generalized Protein Pocket Generation with Prior-Informed Flow Matching
183. NeurIPS 2024Happy: A Debiased Learning Framework for Continual Generalized Category Discovery
184. NeurIPS 2024Hybrid Top-Down Global Causal Discovery with Local Search for Linear and Nonlinear Additive Noise Models
185. NeurIPS 2024Identifying Selections for Unsupervised Subtask Discovery
186. NeurIPS 2024Interventional Causal Discovery in a Mixture of DAGs
187. NeurIPS 2024Learning Infinitesimal Generators of Continuous Symmetries from Data
188. NeurIPS 2024Learning symmetries via weight-sharing with doubly stochastic tensors
189. NeurIPS 2024MassSpecGym: A benchmark for the discovery and identification of molecules
190. NeurIPS 2024Molecule Generation with Fragment Retrieval Augmentation
191. NeurIPS 2024MOTIVE: A Drug-Target Interaction Graph For Inductive Link Prediction
192. NeurIPS 2024Navigating Chemical Space with Latent Flows
193. NeurIPS 2024Neural Concept Binder
194. NeurIPS 2024No Regrets: Investigating and Improving Regret Approximations for Curriculum Discovery
195. NeurIPS 2024Nonlocal Attention Operator: Materializing Hidden Knowledge Towards Interpretable Physics Discovery
196. NeurIPS 2024On Causal Discovery in the Presence of Deterministic Relations
197. NeurIPS 2024On the Adversarial Robustness of Benjamini Hochberg
198. NeurIPS 2024Ordering-Based Causal Discovery for Linear and Nonlinear Relations
199. NeurIPS 2024Partial Structure Discovery is Sufficient for No-regret Learning in Causal Bandits
200. NeurIPS 2024Probabilistic Decomposed Linear Dynamical Systems for Robust Discovery of Latent Neural Dynamics

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.