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🏛️ The physics.chem-ph Crypt
physics.chem-ph: Where physics.chem-ph papers rest without their code.
113
Total Papers
78
No Code
1
Twilight
34
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30.1%
Survival Rate
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Perfecting Liquid-State Theories with Machine Intelligence
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Language models in molecular discovery
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Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks
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Transfer Learning across Different Chemical Domains: Virtual Screening of Organic Materials with Deep Learning Models Pretrained on Small Molecule and Chemical Reaction Data
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Machine Learning of Slow Collective Variables and Enhanced Sampling via Spatial Techniques
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Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction
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Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials
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Infrared spectra of neutral polycyclic aromatic hydrocarbons by machine learning
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3DReact: Geometric deep learning for chemical reactions
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Synthetic data enable experiments in atomistic machine learning
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Neural Network Based in Silico Simulation of Combustion Reactions
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Chemical Structure Elucidation from Mass Spectrometry by Matching Substructures
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Extracting human interpretable structure-property relationships in chemistry using XAI and large language models
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Comparison of Atom Representations in Graph Neural Networks for Molecular Property Prediction
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Supervised Pretraining for Molecular Force Fields and Properties Prediction
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Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces
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From Generalist to Specialist: A Survey of Large Language Models for Chemistry
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A deep learning-based ODE solver for chemical kinetics
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Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks
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Direct deduction of chemical class from NMR spectra
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Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models
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ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules
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