Philipp Benner
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View article: Can simple exchange heuristics guide us in predicting magnetic properties of solids?
Can simple exchange heuristics guide us in predicting magnetic properties of solids? Open
A popular heuristic derived from the Kanamori-Goodenough-Anderson rules of superexchange connects bond angles and magnetism in certain transition metal compounds. We evaluate the fulfillment of this heuristic on databases of magnetic struc…
View article: A framework to evaluate machine learning crystal stability predictions
A framework to evaluate machine learning crystal stability predictions Open
The rapid adoption of machine learning in various scientific domains calls for the development of best practices and community agreed-upon benchmarking tasks and metrics. We present Matbench Discovery as an example evaluation framework for…
View article: FIORA: Local neighborhood-based prediction of compound mass spectra from single fragmentation events
FIORA: Local neighborhood-based prediction of compound mass spectra from single fragmentation events Open
Non-targeted metabolomics holds great promise for advancing precision medicine and biomarker discovery. However, identifying compounds from tandem mass spectra remains a challenging task due to the incomplete nature of spectral reference l…
View article: SynCoTrain: a dual classifier PU-learning framework for synthesizability prediction
SynCoTrain: a dual classifier PU-learning framework for synthesizability prediction Open
SynCoTrain is a PU-learning framework using dual GNN classifiers to predict material synthesizability. It leverages co-training to mitigate model bias and enhance generalizability.
View article: SynCoTrain: A Dual Classifier PU-learning Framework for Synthesizability Prediction
SynCoTrain: A Dual Classifier PU-learning Framework for Synthesizability Prediction Open
Material discovery is a cornerstone of modern science, driving advancements in diverse disciplines from biomedical technology to climate solutions. Predicting synthesizability, a critical factor in realizing novel materials, remains a comp…
View article: Fiora: Local neighborhood-based prediction of compound mass spectra from single fragmentation events
Fiora: Local neighborhood-based prediction of compound mass spectra from single fragmentation events Open
Non-targeted metabolomics holds great promise for advancing precision medicine and facilitating the discovery of novel biomarkers. However, the identification of compounds from tandem mass spectra remains a non-trivial task due to the inco…
View article: A foundation model for atomistic materials chemistry
A foundation model for atomistic materials chemistry Open
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. O…
View article: Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions
Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions Open
The rapid adoption of machine learning (ML) in domain sciences necessitates best practices and standardized benchmarking for performance evaluation. We present Matbench Discovery, an evaluation framework for ML energy models, applied as pr…
View article: A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 1)
A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 1) Open
This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. It consists of two kinds of JSON files. Smaller lightweight JSONS consists of summarized bonding info…
View article: A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 2)
A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 2) Open
This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. The files are named as per ID numbers in the materials project database. Here, we provide the larger …
View article: A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 1)
A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 1) Open
This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. It consists of two kinds of JSON files. Smaller lightweight JSONS consists of summarized bonding info…
View article: A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 2)
A Quantum-Chemical Bonding Database for Solid-State Materials (JSONS: Part 2) Open
This database consists of bonding data computed using Lobster for 1520 solid-state compounds consisting of insulators and semiconductors. The files are named as per ID numbers in the materials project database. Here, we provide the larger …
View article: Mistle: bringing spectral library predictions to metaproteomics with an efficient search index
Mistle: bringing spectral library predictions to metaproteomics with an efficient search index Open
Motivation Deep learning has moved to the forefront of tandem mass spectrometry-driven proteomics and authentic prediction for peptide fragmentation is more feasible than ever. Still, at this point spectral prediction is mainly used to val…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 7)
Quantum-Chemical Bonding Database (Unprocessed data : Part 7) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 5)
Quantum-Chemical Bonding Database (Unprocessed data : Part 5) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 6)
Quantum-Chemical Bonding Database (Unprocessed data : Part 6) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 1)
Quantum-Chemical Bonding Database (Unprocessed data : Part 1) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 4)
Quantum-Chemical Bonding Database (Unprocessed data : Part 4) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 8)
Quantum-Chemical Bonding Database (Unprocessed data : Part 8) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 3)
Quantum-Chemical Bonding Database (Unprocessed data : Part 3) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 2)
Quantum-Chemical Bonding Database (Unprocessed data : Part 2) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 3)
Quantum-Chemical Bonding Database (Unprocessed data : Part 3) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 8)
Quantum-Chemical Bonding Database (Unprocessed data : Part 8) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 4)
Quantum-Chemical Bonding Database (Unprocessed data : Part 4) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 1)
Quantum-Chemical Bonding Database (Unprocessed data : Part 1) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 6)
Quantum-Chemical Bonding Database (Unprocessed data : Part 6) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 2)
Quantum-Chemical Bonding Database (Unprocessed data : Part 2) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…
View article: Quantum-Chemical Bonding Database (Unprocessed data : Part 7)
Quantum-Chemical Bonding Database (Unprocessed data : Part 7) Open
This dataset is published as part of our publication: A Quantum-Chemical Bonding Database for Solid-State Materials. Details about the data generation, validation, and metadata description can be found in our publication. Refer to mpids.tx…