Distribution-Aware Reward optimizes LLM regression by treating rollouts as empirical predictive distributions and rewarding marginal improvements in CRPS quality rather than point accuracy alone.
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arXiv preprint arXiv:2402.09391 (2024)
12 Pith papers cite this work. Polarity classification is still indexing.
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FORGE reformulates molecular optimization as context-aware fragment ranking and replacement using mined low-to-high edit pairs, outperforming larger language models and graph methods on standard benchmarks.
LLM agents reach only 50.6% accuracy on chemical cost estimation within 25% error even with tools, dropping with noise due to parsing, pack selection, and tool-use failures.
LLMs perform adequately on bio-molecular classification tasks but remain weak on regression, with hybrid architectures outperforming others on long sequences and fine-tuning hurting generalization.
MolDA is a multimodal molecular model that uses a discrete large language diffusion backbone plus a hybrid graph encoder to achieve better global coherence and validity than autoregressive approaches.
SciCore-Mol augments LLMs with three integrated modules for molecular perception, latent diffusion generation, and reaction reasoning, claiming an 8B open model competes with or exceeds proprietary systems on chemical tasks.
Bolek injects Morgan fingerprint embeddings into an instruction-tuned text model, then fine-tunes on molecular alignment and synthetic chain-of-thought tasks to improve performance and grounding on 15 TDC binary classification endpoints while generalizing to unseen tasks.
Eywa enables language-based agentic AI systems to collaborate with specialized scientific foundation models for improved performance on structured data tasks.
ChemDFM-R is a chemical reasoning LLM trained via a four-stage pipeline on the ChemFG dataset of functional-group annotations for molecules and reactions, reaching performance comparable to or better than commercial models on chemical benchmarks.
Fine-tuned LLaMA 3 achieves regression performance on QM9 molecular properties and 28 materials properties from composition strings that rivals random forests but is 5-10x worse than specialized models using atomic coordinates.
SmileyLlama is an LLM transformed via SFT and DPO to generate valid novel drug-like molecules with user-specified properties and optimized 3D conformations for high binding affinity.
citing papers explorer
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Distribution-Aware Reward: Reinforcement Learning over Predictive Distributions for LLM Regression
Distribution-Aware Reward optimizes LLM regression by treating rollouts as empirical predictive distributions and rewarding marginal improvements in CRPS quality rather than point accuracy alone.
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FORGE: Fragment-Oriented Ranking and Generation for Context-Aware Molecular Optimization
FORGE reformulates molecular optimization as context-aware fragment ranking and replacement using mined low-to-high edit pairs, outperforming larger language models and graph methods on standard benchmarks.
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Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning
LLM agents reach only 50.6% accuracy on chemical cost estimation within 25% error even with tools, dropping with noise due to parsing, pack selection, and tool-use failures.
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The limits of bio-molecular modeling with large language models : a cross-scale evaluation
LLMs perform adequately on bio-molecular classification tasks but remain weak on regression, with hybrid architectures outperforming others on long sequences and fine-tuning hurting generalization.
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MolDA: Molecular Understanding and Generation via Large Language Diffusion Model
MolDA is a multimodal molecular model that uses a discrete large language diffusion backbone plus a hybrid graph encoder to achieve better global coherence and validity than autoregressive approaches.
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SciCore-Mol: Augmenting Large Language Models with Pluggable Molecular Cognition Modules
SciCore-Mol augments LLMs with three integrated modules for molecular perception, latent diffusion generation, and reaction reasoning, claiming an 8B open model competes with or exceeds proprietary systems on chemical tasks.
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Bolek: A Multimodal Language Model for Molecular Reasoning
Bolek injects Morgan fingerprint embeddings into an instruction-tuned text model, then fine-tunes on molecular alignment and synthetic chain-of-thought tasks to improve performance and grounding on 15 TDC binary classification endpoints while generalizing to unseen tasks.
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Heterogeneous Scientific Foundation Model Collaboration
Eywa enables language-based agentic AI systems to collaborate with specialized scientific foundation models for improved performance on structured data tasks.
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ChemDFM-R: A Chemical Reasoning LLM Enhanced with Atomized Chemical Knowledge
ChemDFM-R is a chemical reasoning LLM trained via a four-stage pipeline on the ChemFG dataset of functional-group annotations for molecules and reactions, reaching performance comparable to or better than commercial models on chemical benchmarks.
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Regression with Large Language Models for Materials and Molecular Property Prediction
Fine-tuned LLaMA 3 achieves regression performance on QM9 molecular properties and 28 materials properties from composition strings that rivals random forests but is 5-10x worse than specialized models using atomic coordinates.
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SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration
SmileyLlama is an LLM transformed via SFT and DPO to generate valid novel drug-like molecules with user-specified properties and optimized 3D conformations for high binding affinity.
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