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computational chemistry

10 papers

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drug discovery (3) graph neural network (2) large language model (2) force field (2) molecular representation (2) molecular matching (1) multi-metrics evaluation (1) reflective reasoning (1) torsional diffusion (1) molecular conformer (1)

Papers

GeLLM³O: Generalizing Large Language Models for Multi-property Molecule Optimization ACL 2025 OSDA Agent: Leveraging Large Language Models for De Novo Design of Organic Structure Directing Agents ICLR 2025 MapLE: Matching Molecular Analogues Promptly with Low Computational Resources by Multi-Metrics Evaluation (Student Abstract) AAAI 2024 NLP for Chemistry – Introduction and Recent Advances COLING 2024 A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges IJCAI 2023 LagNet: Deep Lagrangian Mechanics for Plug-and-Play Molecular Representation Learning AAAI 2023 Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need? NeurIPS 2022 MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields NeurIPS 2022 Torsional Diffusion for Molecular Conformer Generation NeurIPS 2022 Loss-Balanced Task Weighting to Reduce Negative Transfer in Multi-Task Learning AAAI 2019