Molecular Modelling and Drug Discovery

There’s no free lunch, but you can get a discount – applying active learning in drug discovery | Pat Walters & James Thompson

[DISCLAIMER] - For the full visual experience, we recommend you tune in through our ⁠⁠⁠YouTube channel ⁠⁠⁠to see the presented slides. Try datamol.io - the open source toolkit that simplifies molecula...

12 Apr 202352min

Cell Morphology-Guided De Novo Hit Design by Conditioning GANs on Phenotypic Image Features | Paula A. Marin Zapata

6 Apr 202349min

Fragment-Based Hit Discovery via Unsupervised Learning of Fragment-Protein Complexes | William McCorkindale

[DISCLAIMER] - For the full visual experience, we recommend you tune in through our ⁠⁠YouTube channel ⁠⁠to see the presented slides. If you enjoyed this talk, consider joining the ⁠⁠Molecular Modeling...

30 Mars 202353min

Calibration and Generalizability of Probabilistic Models on Low-Data Chemical Datasets With DIONYSUS | Gary Tom

[DISCLAIMER] - For the full visual experience, we recommend you tune in through our ⁠YouTube channel ⁠to see the presented slides. If you enjoyed this talk, consider joining the ⁠Molecular Modeling an...

22 Mars 202352min

Interpretable Chirality-Aware GNNs for QSAR Modeling in Drug Discovery | Yunchao (Lance) Liu

[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this talk, consider joining the Molecular Modeling and D...

15 Mars 202349min

Structure-aware Protein Self-supervised Learning | Can Chen

9 Mars 202330min

Differentiable Simulations for Enhanced Sampling of Rare Events | Rafael Gomez-Bombarelli

1 Mars 20231h 1min

Neural Network Potentials for Low-Energy 3D Structure Generation and Reactivity Prediction | Zhen Liu

23 Feb 202349min

Molecular Modelling and Drug Discovery

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There’s no free lunch, but you can get a discount – applying active learning in drug discovery | Pat Walters & James Thompson

Cell Morphology-Guided De Novo Hit Design by Conditioning GANs on Phenotypic Image Features | Paula A. Marin Zapata

Fragment-Based Hit Discovery via Unsupervised Learning of Fragment-Protein Complexes | William McCorkindale

Calibration and Generalizability of Probabilistic Models on Low-Data Chemical Datasets With DIONYSUS | Gary Tom

Interpretable Chirality-Aware GNNs for QSAR Modeling in Drug Discovery | Yunchao (Lance) Liu

Structure-aware Protein Self-supervised Learning | Can Chen

Differentiable Simulations for Enhanced Sampling of Rare Events | Rafael Gomez-Bombarelli

Neural Network Potentials for Low-Energy 3D Structure Generation and Reactivity Prediction | Zhen Liu

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