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 8 of 12

351. NeurIPS 2025MOOSE-Chem2: Exploring LLM Limits in Fine-Grained Scientific Hypothesis Discovery via Hierarchical Search
352. NeurIPS 2025Near-Optimal Experiment Design in Linear non-Gaussian Cyclic Models
353. NeurIPS 2025NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models
354. NeurIPS 2025OligoGym: Curated Datasets and Benchmarks for Oligonucleotide Drug Discovery
355. NeurIPS 2025Online Feedback Efficient Active Target Discovery in Partially Observable Environments
356. NeurIPS 2025Partition to Evolve: Niching-enhanced Evolution with LLMs for Automated Algorithm Discovery
357. NeurIPS 2025Periodic Skill Discovery
358. NeurIPS 2025Prior-Guided Flow Matching for Target-Aware Molecule Design with Learnable Atom Number
359. NeurIPS 2025ProSpero: Active Learning for Robust Protein Design Beyond Wild-Type Neighborhoods
360. NeurIPS 2025Protein Design with Dynamic Protein Vocabulary
361. NeurIPS 2025Protein Inverse Folding From Structure Feedback
362. NeurIPS 2025ProtInvTree: Deliberate Protein Inverse Folding with Reward-guided Tree Search
363. NeurIPS 2025PSBench: a large-scale benchmark for estimating the accuracy of protein complex structural models
364. NeurIPS 2025Rationalized All-Atom Protein Design with Unified Multi-Modal Bayesian Flow
365. NeurIPS 2025Reinforced Active Learning for Large-Scale Virtual Screening with Learnable Policy Model
366. NeurIPS 2025Rethinking Circuit Completeness in Language Models: AND, OR, and ADDER Gates
367. NeurIPS 2025Revealing Multimodal Causality with Large Language Models
368. NeurIPS 2025Revolutionizing Training-Free NAS: Towards Efficient Automatic Proxy Discovery via Large Language Models
369. NeurIPS 2025Scalable and Cost-Efficient de Novo Template-Based Molecular Generation
370. NeurIPS 2025SEAL: Semantic-Aware Hierarchical Learning for Generalized Category Discovery
371. NeurIPS 2025Self-supervised Blending Structural Context of Visual Molecules for Robust Drug Interaction Prediction
372. NeurIPS 2025Self-Supervised Discovery of Neural Circuits in Spatially Patterned Neural Responses with Graph Neural Networks
373. NeurIPS 2025UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End Ligand Binding Site Detection
374. NeurIPS 2025UniZyme: A Unified Protein Cleavage Site Predictor Enhanced with Enzyme Active-Site Knowledge
375. CVPR 2024Active Generalized Category Discovery
376. CVPR 2024Adaptive Slot Attention: Object Discovery with Dynamic Slot Number
377. CVPR 2024Contrastive Mean-Shift Learning for Generalized Category Discovery
378. CVPR 2024DIOD: Self-Distillation Meets Object Discovery
379. CVPR 2024Federated Generalized Category Discovery
380. CVPR 2024Molecular Data Programming: Towards Molecule Pseudo-labeling with Systematic Weak Supervision
381. CVPR 2024NoiseCLR: A Contrastive Learning Approach for Unsupervised Discovery of Interpretable Directions in Diffusion Models
382. CVPR 2024Novel Class Discovery for Ultra-Fine-Grained Visual Categorization
383. CVPR 2024Solving the Catastrophic Forgetting Problem in Generalized Category Discovery
384. CVPR 2024Understanding Video Transformers via Universal Concept Discovery
385. CVPR 2024Visual Concept Connectome (VCC): Open World Concept Discovery and their Interlayer Connections in Deep Models
386. ICLR 2024A Versatile Causal Discovery Framework to Allow Causally-Related Hidden Variables
387. ICLR 2024Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design
388. ICLR 2024BioBridge: Bridging Biomedical Foundation Models via Knowledge Graphs
389. ICLR 2024CoLiDE: Concomitant Linear DAG Estimation
390. ICLR 2024Conversational Drug Editing Using Retrieval and Domain Feedback
391. ICLR 2024Cycle Consistency Driven Object Discovery
392. ICLR 2024DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization
393. ICLR 2024Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms
394. ICLR 2024Federated Causal Discovery from Heterogeneous Data
395. ICLR 2024Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
396. ICLR 2024Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation
397. ICLR 2024ODE Discovery for Longitudinal Heterogeneous Treatment Effects Inference
398. ICLR 2024One-hot Generalized Linear Model for Switching Brain State Discovery
399. ICLR 2024Protein Discovery with Discrete Walk-Jump Sampling
400. ICLR 2024Protein-ligand binding representation learning from fine-grained interactions

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.