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Found 9 papers, 6 papers with code
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows.
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design.
Simulation Intelligence: Towards a New Generation of Scientific Methods
We present the "Nine Motifs of Simulation Intelligence", a roadmap for the development and integration of the essential algorithms necessary for a merger of scientific computing, scientific simulation, and artificial intelligence.
Impressive computational acceleration by using machine learning for 2-dimensional super-lubricant materials discovery
The screening of novel materials is an important topic in the field of materials science.
MolecularRNN: Generating realistic molecular graphs with optimized properties
Designing new molecules with a set of predefined properties is a core problem in modern drug discovery and development.
Ranked #1 on
Molecular Graph Generation
on MOSES
Less is more: sampling chemical space with active learning
In this work, we present a fully automated approach for the generation of datasets with the intent of training universal ML potentials.
Deep Reinforcement Learning for De-Novo Drug Design
In the first phase of the method, generative and predictive models are trained separately with a supervised learning algorithm.
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules
One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy.
ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost
Deep learning is revolutionizing many areas of science and technology, especially image, text and speech recognition.
Chemical Physics
