Chemical Reaction Prediction
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Benchmarks
Mol-Instruction
Most implemented
Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion Models
ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction
Graph Neural Networks-based Hybrid Framework For Predicting Particle Crushing Strength
A generalized-template-based graph neural network for accurate organic reactivity prediction
Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction
Papers
Modular Multi-Task Learning for Chemical Reaction Prediction
Adapting large language models (LLMs) trained on broad organic chemistry to smaller, domain-specific reaction datasets is a key challenge in chemical and pharmaceutical R&D. Effective specialisation requires learning new…
parameter-efficient fine-tuningChemical Reaction PredictionForward reaction predictionMulti-Task LearningRxnNano:Training Compact LLMs for Chemical Reaction and Retrosynthesis Prediction via Hierarchical Curriculum Learning
Chemical reaction prediction is pivotal for accelerating drug discovery and synthesis planning. Despite advances in data-driven models, current approaches are hindered by an overemphasis on parameter and dataset scaling.…
Chemical Reaction PredictionMulti-Task LearningDrug DiscoveryReaction Prediction via Interaction Modeling of Symmetric Difference Shingle Sets
Chemical reaction prediction remains a fundamental challenge in organic chemistry, where existing machine learning models face two critical limitations: sensitivity to input permutations (molecule/atom orderings) and ina…
Chemical Reaction PredictionMoRA: On-the-fly Molecule-aware Low-Rank Adaptation Framework for LLM-based Multi-Modal Molecular Assistant
Effectively integrating molecular graph structures with Large Language Models (LLMs) is a key challenge in drug discovery. Most existing multi-modal alignment methods typically process these structures by fine-tuning the…
Chemical Reaction PredictionDrug DiscoveryBeyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations
While large language models (LLMs) with Chain-of-Thought (CoT) reasoning excel in mathematics and coding, their potential for systematic reasoning in chemistry, a domain demanding rigorous structural analysis for real-wo…
Chemical Reaction PredictionDrug DesignMathematical ProofsMol-LLM: Multimodal Generalist Molecular LLM with Improved Graph Utilization
Recent advances in large language models (LLMs) have led to models that tackle diverse molecular tasks, such as chemical reaction prediction and molecular property prediction. Large-scale molecular instruction-tuning dat…
Chemical Reaction PredictionMolecular Property PredictionMolecule CaptioningPrediction+1