Molecular Modelling and Drug Discovery

Quantum Machine-Learning for Drug-like Molecules - Clemens Isert

24 Mar 2022

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If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... Also consider joining the M2D2 Slack: https://join.slack.com/t/m2d2group/shared_invite/zt-16i9r9jir-ioE0TJVHEO~bAyZxu17neg Abstract: Machine learning methodologies have become increasingly established in many chemistry-related disciplines. Recent advances in quantum machine learning (QML) have enabled the prediction of QM-properties at a fraction of the cost of first-principle methods such as density functional theory (DFT). However, previous work has generally been focused on molecular systems of limited size and atom type diversity, hindering its application to adjacent fields such as drug discovery. The limited availability of open-source, high-performance models has further rendered the adoption of this progress to new fields challenging. We introduce two contributions towards overcoming these issues: The QMugs data collection (Quantum Mechanical properties of drug-like molecules) provides a wide array of QM-properties for large and biologically relevant molecules, increasing the chemical space accessible to ML models. Speaker: Clemens Isert - https://twitter.com/clemensisert Twitter Prudencio: https://twitter.com/tossouprudencio Twitter Therence: https://twitter.com/Therence_mtl Twitter Cas: https://twitter.com/cas_wognum Twitter Valence Discovery: https://twitter.com/valence_ai

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13:00H | 21 DIC 2025 | Fin de Semana

01 Jan 1970

Fin de Semana

10:00H | 21 DIC 2025 | Fin de Semana

01 Jan 1970

Fin de Semana

12:00H | 20 DIC 2025 | Fin de Semana

01 Jan 1970

Fin de Semana

2ª PARTE | 06 ENE 2026 | EL PARTIDAZO DE COPE

01 Jan 1970

El Partidazo de COPE

3ª PARTE | 22 ENE 2026 | EL PARTIDAZO DE COPE

01 Jan 1970

El Partidazo de COPE

3ª PARTE | 04 MAR 2026 | EL PARTIDAZO DE COPE

01 Jan 1970

El Partidazo de COPE

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Molecular Modelling and Drug Discovery

Quantum Machine-Learning for Drug-like Molecules - Clemens Isert

This episode hasn't been transcribed yet

Other recent transcribed episodes

13:00H | 21 DIC 2025 | Fin de Semana

10:00H | 21 DIC 2025 | Fin de Semana

12:00H | 20 DIC 2025 | Fin de Semana

2ª PARTE | 06 ENE 2026 | EL PARTIDAZO DE COPE

3ª PARTE | 22 ENE 2026 | EL PARTIDAZO DE COPE

3ª PARTE | 04 MAR 2026 | EL PARTIDAZO DE COPE

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