药物发现论文趋势 2023–2026

主要结论

• 药物发现论文从 2023 年的 79 篇增长到 2026 年的 211 篇，三年间扩大到约 2.7 倍。
• NeurIPS 是发药物发现论文最多的会议，2023–2026 年共 234 篇，占四个会议总量的 40%。
• 交叉方向里涨得最快的是应用 · chemistry physics and earth sciences：同时属于两个主题的论文从 2023 年的 1 篇增至 2026 年的 42 篇。
• 在「健康与生命科学」的 5 个主题里，它的 2026 年论文数排第 2；同组增长最快的临床 NLP是 3.2 倍，药物发现是 2.7 倍。

代表论文

按年份和会议均匀挑选，方便快速看到每一届的样貌

• 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

全部药物发现论文

共 578 篇，第 6 / 12 页

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

常见问题

2023–2026 年四大会议一共有多少篇药物发现论文？

共 578 篇，按年份分别是 2023 年 79 篇、2024 年 125 篇、2025 年 163 篇、2026 年 211 篇。

NeurIPS 2026 有多少篇药物发现论文？

NeurIPS 2026 有 100 篇药物发现论文，上一届是 64 篇。

ICLR 2026 有多少篇药物发现论文？

ICLR 2026 有 37 篇药物发现论文，上一届是 48 篇。

ICML 2026 有多少篇药物发现论文？

ICML 2026 有 63 篇药物发现论文，上一届是 39 篇。

CVPR 2026 有多少篇药物发现论文？

CVPR 2026 有 11 篇药物发现论文，上一届是 12 篇。

哪个会议的药物发现论文最多？

NeurIPS，2023–2026 年共 234 篇。