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GeoDiff: A Geometric Diffusion Model for Molecular Conformation Generation
Diffusion models are used for predicting the stable 3d conformations of a molecule from its 2d graph.
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Label Encoding for Regression Networks
Regression is reformulated to predicting a binary code of length M with M binary classifiers. With carefully chosen encoding and decoding …
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Boosting Certified Robustness of L Infinity Distance Nets
Recent architectural improvements for neural network classifiers make them certifiably robust against certain types of adversarial attacks - …
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Interpretability Beyond Feature Attribution: Quantitative Testing with Concept Activation Vectors (TCAV)
A non-intrusive and user-input based method for interpreting decision-making of trained neural networks is introduced. It is cheap and has …
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Learning Strides in Convolutional Neural networks
Instead of finding strides through a discrete search, an analogy of the strides hyperparameter for CNNs can be learned during training with …
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