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20232026
most citedInstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery

14 citations · 32 across the 24 of their papers we have counts for

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9 papers · 1 filter

cs.LG2026

ProteinOPD: Towards Effective and Efficient Preference Alignment for Protein Design

Yulin Zhang, He Cao, Zihao Jiang +6

Designing proteins with desired functions or properties represents a core goal in synthetic biology and drug discovery. Recent advances in protein language models (PLMs) have enabl…

cs.LG2026★ 2 cited

Agentic reinforcement learning empowers next-generation chemical language models for molecular design and synthesis

Hao Li, He Cao, Shenyao Peng +7

Language models are revolutionizing the biochemistry domain, assisting scientists in drug design and chemical synthesis with high efficiency. Yet current approaches struggle betwee…

cs.LG2025

From Static Structures to Ensembles: Studying and Harnessing Protein Structure Tokenization

Zijing Liu, Bin Feng, He Cao +1

Protein structure tokenization converts 3D structures into discrete or vectorized representations, enabling the integration of structural and sequence data. Despite many recent wor…

cs.LG2025

GPAS: Accelerating Convergence of LLM Pretraining via Gradient-Preserving Activation Scaling

Tianhao Chen, Xin Xu, Zijing Liu +12

Modern Large Language Models, such as the LLaMA, Qwen and DeepSeek series, predominantly adopt the Pre-LayerNorm (Pre-LN) Transformer architecture. While being stable during pretra…

cs.LG2024

Efficient Antibody Structure Refinement Using Energy-Guided SE(3) Flow Matching

Jiying Zhang, Zijing Liu, Shengyuan Bai +3

Antibodies are proteins produced by the immune system that recognize and bind to specific antigens, and their 3D structures are crucial for understanding their binding mechanism an…

cs.LG2024

Parameter-Efficient Fine-Tuning via Circular Convolution

Aochuan Chen, Jiashun Cheng, Zijing Liu +4

Low-Rank Adaptation (LoRA) has gained popularity for fine-tuning large foundation models, leveraging low-rank matrices and to represent weight changes (i.…