Molecular Modelling and Drug Discovery
Activity Overview
Episode publication activity over the past year
Episodes
Structure-Independent Peptide Binder Design via Generative Language Models | Pranam Chatterjee
20 Jun 2023
Contributed by Lukas
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Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics | Albert Musaelian
13 Jun 2023
Contributed by Lukas
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Multimodal Deep Learning for Protein Engineering | Kevin K. Yang
07 Jun 2023
Contributed by Lukas
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Systematic Analysis of Biomolecular Conformational Ensembles with PENSA | Martin Vögele
30 May 2023
Contributed by Lukas
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Training Neural Network Potentials: Bayesian and Simulation-based Approaches | Stephan Thaler
16 May 2023
Contributed by Lukas
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Accelerating Cryptic Pocket Discovery Using Alphafold and Markov State Modelling | Soumendranath Bhakat
09 May 2023
Contributed by Lukas
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Machine Learning Molecules | Gianni De Fabritiis
25 Apr 2023
Contributed by Lukas
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Protein Representation Learning by Geometric Structure Pretraining | Zuobai Zhang
19 Apr 2023
Contributed by Lukas
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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
12 Apr 2023
Contributed by Lukas
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. Tr...
Cell Morphology-Guided De Novo Hit Design by Conditioning GANs on Phenotypic Image Features | Paula A. Marin Zapata
06 Apr 2023
Contributed by Lukas
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. Try...
Fragment-Based Hit Discovery via Unsupervised Learning of Fragment-Protein Complexes | William McCorkindale
30 Mar 2023
Contributed by Lukas
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Calibration and Generalizability of Probabilistic Models on Low-Data Chemical Datasets With DIONYSUS | Gary Tom
22 Mar 2023
Contributed by Lukas
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Interpretable Chirality-Aware GNNs for QSAR Modeling in Drug Discovery | Yunchao (Lance) Liu
15 Mar 2023
Contributed by Lukas
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Structure-aware Protein Self-supervised Learning | Can Chen
09 Mar 2023
Contributed by Lukas
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Differentiable Simulations for Enhanced Sampling of Rare Events | Rafael Gomez-Bombarelli
01 Mar 2023
Contributed by Lukas
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Neural Network Potentials for Low-Energy 3D Structure Generation and Reactivity Prediction | Zhen Liu
23 Feb 2023
Contributed by Lukas
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Molecule Representation Learning and Discovery: A Perspective from Topology, Geometry, and Textual Description | Shengchao Liu
17 Feb 2023
Contributed by Lukas
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Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations | Xiang Fu
08 Feb 2023
Contributed by Lukas
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Artificial Chemical Intelligence: AI for Chemistry and Chemistry for AI | Pratyush Tiwary
02 Feb 2023
Contributed by Lukas
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ProtMD: Incorporating Conformation Flexibility for Drug Binding via Pretraining on Molecular Dynamics Simulations | Fang Wu
26 Jan 2023
Contributed by Lukas
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Converging Advances to Accelerate Molecular Simulation | Max Welling
20 Dec 2022
Contributed by Lukas
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DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking | Hannes Stärk, Gabriele Corso, and Bowen Jing
15 Dec 2022
Contributed by Lukas
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Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design | Ilia Igashov
29 Nov 2022
Contributed by Lukas
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Towards Good Validation Metrics for Generative Models in Offline Model-Based Optimisation
24 Nov 2022
Contributed by Lukas
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this t...
Predicting Single-Cell Perturbation Responses For Unseen Drugs | Leon Hetzel and Simon Böhm
16 Nov 2022
Contributed by Lukas
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Roughness of Molecular Property Landscapes and Its Impact on Modellability | Matteo Aldeghi
09 Nov 2022
Contributed by Lukas
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Do Machines Dream of Atoms? Crippen’s logP as a Quantitative Molecular Benchmark for Explainable AI Heatmaps | Jan Jensen
02 Nov 2022
Contributed by Lukas
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Now What Sequence? Pre-trained Ensembles for Bayesian Optimization of Protein Sequences | Ziyue Yang
28 Oct 2022
Contributed by Lukas
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this t...
AlphaFold2, OpenFold, Protein Language Models and Beyond | Nazim Bouatta
19 Oct 2022
Contributed by Lukas
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this t...
Diffusion probabilistic modelling of protein backbones in 3D for the motif-scaffolding problem | Brian Trippe & Jason Yim
12 Oct 2022
Contributed by Lukas
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this t...
Geometric Deep Learning for Drug Discovery | Jian Tang
06 Oct 2022
Contributed by Lukas
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this t...
Kernel Methods for Predicting Yields of Chemical Reactions | Jonathan Hirst
28 Sep 2022
Contributed by Lukas
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this t...
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization | Tianfan Fu
22 Sep 2022
Contributed by Lukas
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed ...
Bridging Computation and Experimentation with Evidential Deep Learning | Ava Amini
16 Sep 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live. Also consider joining the M2D2 Slack Abstrac...
Machine Learning for Scientific Discovery | Yoshua Bengio
11 Sep 2022
Contributed by Lukas
Abstract: Machine learning research is expanding its reach, beyond the traditional realm of the tech industry and into the activities of other scien...
Beyond Atoms and Bonds: Contextual Explainability via Molecular Graphical Depictions | Marco Bertolini
14 Jul 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M2D2-meeti...
Bayesian Modelling of Synergistic Drug Combination Effects in Cancer Using Gaussian Processes - Leiv Rønneberg
07 Jul 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... ...
Open Source Initiatives to Get You Started with AI in Drug Discovery
30 Jun 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... ...
Integrating Structure-based and Ligand-based Modeling for Drug Design - Joseph M. Paggi
25 Jun 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... ...
Optimal Transport Modeling of Population Dynamics in Single-Cell Biology - Charlotte Bunne
16 Jun 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... ...
Data-Efficient Graph Grammar Learning for Molecular Generation - Minghao Guo
02 Jun 2022
Contributed by Lukas
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Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Nets - Philipp Seidl
26 May 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... ...
Bayesian Optimization for Ternary Complex Prediction - Noah Weber
22 May 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... ...
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations - Keir Adams
11 May 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... ...
Exposing the Limitations of Molecular Machine Learning with Activity Cliffs - Derek van Tilborg
05 May 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... ...
Can Graph Neural Networks Understand Chemistry? - Dominique Beaini
20 Apr 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... ...
Epistemic Uncertainty Estimation for Efficient Search of Drug Candidates - Moksh Jain
14 Apr 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... ...
RECOVER: Efficient exploration of the drug combination space via model-guided in vitro experiments - Paul Bertin
07 Apr 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... Also ...
Euclidean Deep Learning Models for 3D Structures & Interactions of Molecules - Octavian-Eugen Ganea
31 Mar 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... Also ...
Quantum Machine-Learning for Drug-like Molecules - Clemens Isert
24 Mar 2022
Contributed by Lukas
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Structured Refinement Network for Antibody Design - Wengong Jin
17 Mar 2022
Contributed by Lukas
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Unbiased De Novo Generation of Organic Molecular Materials - Thomas Cauchy
10 Mar 2022
Contributed by Lukas
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Accelerating Organic Synthesis with Chemical Language Models - Philippe Schwaller
02 Mar 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M2D2-meeti...
Scalable Geometric Deep Learning on Molecular Graphs - Nathan C. Frey
23 Feb 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M... Abstr...
Bayesian Optimization over Combinatorial Structures - Aryan Deshwal
16 Feb 2022
Contributed by Lukas
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Improving Generalization in Molecular Modelling Through Organization and Augmentation - Huaxiu Yao
10 Feb 2022
Contributed by Lukas
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Model Agnostic Generation of Counterfactual Explanations for Molecules - Geemi Wellawatte
02 Feb 2022
Contributed by Lukas
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Molecular Synthesizability and Synthetic Tree Generation for Molecular Design - Wenhao Gao
29 Jan 2022
Contributed by Lukas
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Challenges of Therapeutics Machine Learning in the Wild - Kexin Huang
22 Jan 2022
Contributed by Lukas
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3D Infomax improves GNNs for Molecular Property Prediction - Hannes Stärk
19 Jan 2022
Contributed by Lukas
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M...  ...