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This resource is using open-source code maintained in github (see the quick-start-guide section) and available for download from NGC

MoFlow is a model for molecule generation that leverages Normalizing Flows.\nNormalizing Flows is a class of generative neural networks that directly models the probability density of the data. They consist of a sequence of invertible transformations that convert the input data that follow some hard-to-model distribution into a latent code that follows a normal distribution which can then be easily used for sampling.

MoFlow was first introduced by Chengxi Zang et al. in their paper titled \"MoFlow: An Invertible Flow Model for Generating Molecular Graphs\" (link).

The model enables you to generate novel molecules that have similar properties to your training data.\nIn the case of ZINC dataset, which is used in this example, it allows you to navigate the chemical space of drug-like molecules and facilitate de-novo drug design.\nThe differences between this version and the original implementation accompanying the paper are as follows:

Loss calculation was separated from the neural network
ActNorm layers were refactored and their initialization was moved outside of the forward pass
Numerical stability of the training was improved by introducing gradient clipping
Numerically-stable formulas for 1/sigmoid(x) and log(sigmoid(x)) were used in AffineCoupling and GraphAffineCoupling layers
Network and data configurations were untangled to allow for more flexibility
Linear transformations for node features were implemented using native Linear layers instead of custom GraphLinear layers
Rescaled adjacency matrix was removed as it did not provide any benefit for the training
Data pre-processing and loading were refactored
Support for data-parallel multi-GPU training was added
Option to capture CUDA graphs was added
Execution of bond and atom models in was put in two parallel CUDA streams
Option to compile model to TorchScript format was added
Support for Automatic Mixed Precision training and inference was added
FusedAdam optimizer from Apex was used instead of Adam
Training parameters were tuned to achieve better generation quality

This model is trained with mixed precision using Tensor Cores on the NVIDIA Ampere GPU architectures. Therefore, researchers can get results up to 1.43x faster than training with full precision while experiencing the benefits of mixed precision training. This model is tested against each NGC monthly container release to ensure consistent accuracy and performance over time.

Model architecture

$\"MoFlow$

Chengxi Zang and Fei Wang. 2020. MoFlow: An Invertible Flow Model for Generating Molecular Graphs. In Proceedings of the 26th ACM SIGKDD

The MoFlow model consists of two parts.\nThe first part, Glow, processes edges to convert an adjacency matrix into a latent vector Z_B.\nThe second part, Graph Conditional Flow, processes nodes in the context of edges to produce conditional latent vector Z_{A|B}.\nEach part is a normalizing flow—a chain of invertible transformations with learnable parameters, which provide the ability to learn the distribution of the data.

Default configuration

The MoFlow model is built out of Normalizing Flows. It consists of two parts: Glow for processing edges and Graph Conditional Flow for processing nodes in the context of edges.

The following features were implemented in this model:

Data-parallel multi-GPU training (DDP)
Mixed precision training (autocast, gradient scaling)
Just-in-time compilation
Resumable training
CUDA graphs capture

The following performance optimizations were implemented in this model:

A series of matrix manipulations in the GraphConv layer was replaced with a single torch.einsum
Tensors are created on the device with the desired dtype whenever possible
Channels-last memory format was used for Glow
Stream concurrency was introduced to allow for executing Glow and Graph Conditional Flow at the same time. The concurrency happens in both forward and backward passes, and it hides the runtime of the smaller sub-model. Performance improvement is the most prominent for small batch sizes.
Number of nodes in the graph is now independent of the maximum number of atoms in the dataset. This provides more flexibility and allows the use of shapes divisible by eight for better Tensor Cores usage.
FusedAdam optimizer is used instead of native Adam.
Normalization of the adjacency matrix was removed, as it did not benefit the training and required additional computation.

Feature support matrix

This model supports the following features::

\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n

tr:nth-child(odd)]:bg-surface-sunken\">

Feature	MoFlow
Automatic mixed precision (AMP)	Yes
Distributed data parallel (DDP)	Yes
CUDA Graphs	Yes

Features

Distributed data parallel (DDP)

DistributedDataParallel (DDP) implements data parallelism at the module level that can run across multiple GPUs or machines.

Automatic Mixed Precision (AMP)

This implementation uses the native PyTorch AMP implementation of mixed precision training. It allows us to use FP16 training with FP32 master weights by modifying just a few lines of code. A detailed explanation of mixed precision can be found in the next section.

CUDA Graphs

This feature allows launching multiple GPU operations through a single CPU operation. The result is a vast reduction in CPU overhead. The benefits are particularly pronounced when training with relatively small batch sizes. The CUDA Graphs feature has been available through a native PyTorch API starting from PyTorch v1.10.

Mixed precision training

Mixed precision is the combined use of different numerical precisions in a computational method. Mixed precision training offers significant computational speedup by performing operations in half-precision format while storing minimal information in single-precision to retain as much information as possible in critical parts of the network. Since the introduction of Tensor Cores in NVIDIA Volta, and following with both the NVIDIA Turing and NVIDIA Ampere Architectures, significant training speedups are experienced by switching to mixed precision -- up to 3x overall speedup on the most arithmetically intense model architectures. Using mixed precision training previously required two steps:

Porting the model to use the FP16 data type where appropriate.
Adding loss scaling to preserve small gradient values.

AMP enables mixed precision training on NVIDIA Volta, NVIDIA Turing, and NVIDIA Ampere GPU architectures automatically. The PyTorch framework code makes all necessary model changes internally.

For information about:

How to train using mixed precision, refer to the Mixed Precision Training paper and Training With Mixed Precision documentation.
Techniques used for mixed precision training, refer to the Mixed-Precision Training of Deep Neural Networks blog.
APEX tools for mixed precision training, refer to the NVIDIA Apex: Tools for Easy Mixed-Precision Training in PyTorch.

Enabling mixed precision

Mixed precision is enabled in PyTorch by using the native Automatic Mixed Precision package, which casts variables to half-precision upon retrieval while storing variables in single-precision format. Furthermore, to preserve small gradient magnitudes in backpropagation, a loss scaling step must be included when applying gradients. In PyTorch, loss scaling can be applied automatically using a GradScaler.\nAutomatic Mixed Precision makes all the adjustments internally in PyTorch, providing two benefits over manual operations. First, programmers do not need to modify network model code, reducing development and maintenance efforts. Second, using AMP maintains forward and backward compatibility with all the APIs for defining and running PyTorch models.

To enable mixed precision, you can simply use the --amp flag when running the training or inference scripts.

Enabling TF32

TensorFloat-32 (TF32) is the new math mode in NVIDIA A100 GPUs for handling the matrix math, also called tensor operations. TF32 running on Tensor Cores in A100 GPUs can provide up to 10x speedups compared to single-precision floating-point math (FP32) on NVIDIA Volta GPUs.

TF32 Tensor Cores can speed up networks using FP32, typically with no loss of accuracy. It is more robust than FP16 for models which require a high dynamic range for weights or activations.

For more information, refer to the TensorFloat-32 in the A100 GPU Accelerates AI Training, HPC up to 20x blog post.

TF32 is supported in the NVIDIA Ampere GPU architecture and is enabled by default.

Glossary

Normalizing flow - a class of generative neural networks that directly models the probability density of the data.

Molecular graph - representation of a molecule, in which nodes correspond to atoms and edges correspond to chemical bonds

SMILES format - a format that allows representing a molecule with a string of characters

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For some runs, the default value (0.3) might be sub-optimal, and better prediction quality can be achieved when lowering or increasing the value of this parameter. To tune the value of this parameter, run `moflow/runtime/evaluate.py` script passing different values for the `--temperature` flag.","hasReleaseNotes","setup","The following section lists the requirements that you need to meet to start training the MoFlow model.\n\n### Requirements\n\nThis repository contains a Dockerfile that extends the PyTorch 22.11 NGC container and encapsulates some dependencies. Aside from these dependencies, ensure you have the following components:\n- [NVIDIA Docker](https://github.com/NVIDIA/nvidia-docker)\n- PyTorch 22.11+ NGC container\n- Supported GPUs:\n - [NVIDIA Volta architecture](https://www.nvidia.com/en-us/data-center/volta-gpu-architecture/)\n - [NVIDIA Turing architecture](https://www.nvidia.com/en-us/design-visualization/technologies/turing-architecture/)\n - [NVIDIA Ampere architecture](https://www.nvidia.com/en-us/data-center/nvidia-ampere-gpu-architecture/)\n\nFor more information about how to get started with NGC containers, refer to the following sections from the NVIDIA GPU Cloud Documentation and the Deep Learning Documentation:\n- [Getting Started Using NVIDIA GPU Cloud](https://docs.nvidia.com/ngc/ngc-getting-started-guide/index.html)\n- [Accessing And Pulling From The NGC Container Registry](https://docs.nvidia.com/deeplearning/frameworks/user-guide/index.html#accessing_registry)\n- Running [framework name - link to topic]\n \nFor those unable to use the [framework name] NGC container, to set up the required environment or create your own container, refer to the versioned [NVIDIA Container Support Matrix](https://docs.nvidia.com/deeplearning/frameworks/support-matrix/index.html).","hasSetup","quickStartGuide","To train your model using mixed or TF32 precision with Tensor Cores or using FP32, perform the following steps using the default parameters of the MoFlow model on the ZINC 250k dataset. For the specifics concerning training and inference, refer to the [Advanced](#advanced) section.\n\n1. Clone the repository.\n```\ngit clone [https://github.com/NVIDIA/DeepLearningExamples](https://github.com/NVIDIA/DeepLearningExamples)\ncd [DeepLearningExamples](https://github.com/NVIDIA/DeepLearningExamples)/PyTorch/DrugDiscovery/MoFlow\n```\n\n2. Build the MoFlow PyTorch NGC container.\n```\ndocker build . -t moflow_pyt\n```\n\n3. Start an interactive session in the NGC container to run training/inference.\nRun the following command to launch the Docker container.\n\n```\ndocker run --rm -it --shm-size=8gb --gpus all -v :/results moflow_pyt\n```\n\nIf you want to reuse the dataset between runs, (recommended), use -v :/data to mount your directory inside the container:\n```\ndocker run --rm -it --shm-size=8gb --gpus all -v :/results -v :/data moflow_pyt\n```\nThe contents of /data will be downloaded in the following step.\n\n4. Download and preprocess the dataset.\n```\nbash scripts/prepare_datasets.sh\n```\n\n5. Start training and evaluation.\n```\nbash scripts/train.sh\n```\n\n6. Start inference.\n\nYou can train the model yourself (see the prevoius step) or download the pretrained weights from NGC:\n```\nwget 'https://api.ngc.nvidia.com/v2/models/nvidia/dle/moflow__pyt_ckpt/versions/22.11.0_amp/files/model_snapshot_epoch_300' -O /results/model_snapshot_epoch_300\n```\nThen you can run the inference:\n\n```\nbash scripts/predict.sh\n```\n\nNow that you have your model trained and evaluated, you can choose to compare your training results with our [Training accuracy results](#training-accuracy-results). You can also choose to benchmark your performance to [Training performance benchmark](#training-performance-results), or [Inference performance benchmark](#inference-performance-results). Following the steps in these sections will ensure that you achieve the same accuracy and performance results as stated in the [Results](#results) section.","hasQuickStartGuide","advanced","The following sections provide greater details of the dataset, running training and inference, and the training results.\n\n### Scripts and sample code\nIn the root directory, the most important files are:\n- Dockerfile - definition of the Docker image with all dependencies needed to run MoFlow\n- setup.py - script that allows installing MoFlow with pip. Note that it does not include dependencies.\n\nThe `moflow` directory contains the definition of the network and tools needed for using it\n- `config.py` - configuration of the dataset and network\n- `data` - directory with tools needed to process and load the data\n- `model` - directory with the definition of the MoFlow's building blocks and helper functions\n- `runtime` - directory that contains code for running experiments, multi-GPU training, and logging. The most important files in this directory are `train.py` and `generate.py`, which allow running training or inference, respectively.\n- `utils.py`- various helper functions\n\nThe `scripts` directory contains scripts for running the most typical workflows inside the docker container:\n- `benchmark_inference.sh` and `benchmark_training.sh` for measuring the performance of inference or training, respectively\n- `data_preprocess.py` for dataset preparation\n- `prepare_datasets.sh` for downloading and preprocessing the data (note, that it launches `data_preprocess.py`)\n- `train.sh` for launching training\n- `predict.sh` for sampling random molecules from the trained model\n### Parameters\n\nThe complete list of parameters accepted by the runtime scripts (`moflow/runtime/train.py` and `moflow/runtime/generate.py`) consists of:\n* --data_dir - Location for the dataset.\n* --config_name - The config to choose. This parameter allows one to switch between different datasets and their dedicated configurations of the neural network. By default, a pre-defined \"zinc250k\" config is used.\n* --results_dir - Directory where checkpoints are stored.\n* --predictions_path - Path to store generated molecules. If an empty string is provided, predictions will not be saved (useful for benchmarking and debugging).\n* --log_path - Path for DLLogger log. This file will contain information about the speed and accuracy of the model during training and inference. Note that if the file already exists, new logs will be added at the end.\n* --log_interval - Frequency for writing logs, expressed in steps.\n* --warmup_steps - Number of warmup steps. This value is used for benchmarking and for CUDA graph capture.\n* --steps - Number of steps used for training/inference. This parameter allows finishing training earlier than the specified number of epochs. If used with inference, it allows generating more molecules (by default only a single batch of molecules is generated). \n* --save_epochs - Frequency for saving checkpoints, expressed in epochs. If -1 is provided, checkpoints will not be saved.\n* --eval_epochs - Evaluation frequency, expressed in epochs. If -1 is provided, an evaluation will not be performed.\n* --learning_rate - Base learning rate.\n* --beta1 - beta1 parameter for the Adam optimizer.\n* --beta2 - beta2 parameter for the Adam optimizer.\n* --clip - Gradient clipping norm.\n* --epochs - Number of training epochs. Note that you can finish training mid-epoch by using \"--steps\" flag.\n* --batch_size - Batch size per GPU.\n* --num_workers - Number of workers in the data loader.\n* --seed - Random seed used to initialize the distributed loaders.\n* --local_rank - rank of the GPU, used to launch distributed training. This argument is specified automatically by `torchrun` and does not have to be provided by the user.\n* --temperature - Temperature used for sampling.\n* --val_batch_size - Number of molecules to generate during the validation step.\n* --allow_untrained - Allow sampling molecules from an untrained network. Useful for performance benchmarking or debugging purposes.\n* --correct_validity - Apply validity correction after the generation of the molecules.\n* --amp - Use Automatic Mixed Precision\n* --cuda_graph - Capture GPU kernels with CUDA graphs. This option allows to speed up training.\n* --jit - Compile the model with `torch.jit.script`. Can be used to speed up training or inference.\n* --verbosity - Verbosity level. Specify the following values: 0, 1, 2, 3, where 0 means minimal verbosity (errors only) and 3 - maximal (debugging).\n\n### Command-line options\n\nTo view the full list of available options and their descriptions, use the `-h` or `--help` command-line option, for example:\n`python moflow/runtime/train.py --help`\n\nThe following example output is printed when running the model:\n```\nusage: train.py [-h] [--data_dir DATA_DIR] [--config_name {zinc250k}] [--results_dir RESULTS_DIR] [--predictions_path PREDICTIONS_PATH] [--log_path LOG_PATH] [--log_interval LOG_INTERVAL]\n [--warmup_steps WARMUP_STEPS] [--steps STEPS] [--save_epochs SAVE_EPOCHS] [--eval_epochs EVAL_EPOCHS] [--learning_rate LEARNING_RATE] [--beta1 BETA1] [--beta2 BETA2] [--clip CLIP]\n [--epochs EPOCHS] [--batch_size BATCH_SIZE] [--num_workers NUM_WORKERS] [--seed SEED] [--local_rank LOCAL_RANK] [--temperature TEMPERATURE] [--val_batch_size VAL_BATCH_SIZE]\n [--allow_untrained] [--correct_validity] [--amp] [--cuda_graph] [--jit] [--verbosity {0,1,2,3}]\n\noptional arguments:\n -h, --help show this help message and exit\n --data_dir DATA_DIR Location for the dataset.\n --config_name {zinc250k}\n The config to choose. This parameter allows one to switch between different datasets and their dedicated configurations of the neural network. By default, a pre-defined\n \"zinc250k\" config is used.\n --results_dir RESULTS_DIR\n Directory where checkpoints are stored.\n --predictions_path PREDICTIONS_PATH\n Path to store generated molecules. If an empty string is provided, predictions will not be saved (useful for benchmarking and debugging).\n --log_path LOG_PATH Path for DLLogger log. This file will contain information about the speed and accuracy of the model during training and inference. Note that if the file already exists, new logs\n will be added at the end.\n --log_interval LOG_INTERVAL\n Frequency for writing logs, expressed in steps.\n --warmup_steps WARMUP_STEPS\n Number of warmup steps. This value is used for benchmarking and for CUDA graph capture.\n --steps STEPS Number of steps used for training/inference. This parameter allows finishing training earlier than the specified number of epochs. If used with inference, it allows generating\n more molecules (by default only a single batch of molecules is generated).\n --save_epochs SAVE_EPOCHS\n Frequency for saving checkpoints, expressed in epochs. If -1 is provided, checkpoints will not be saved.\n --eval_epochs EVAL_EPOCHS\n Evaluation frequency, expressed in epochs. If -1 is provided, an evaluation will not be performed.\n --learning_rate LEARNING_RATE\n Base learning rate.\n --beta1 BETA1 beta1 parameter for the optimizer.\n --beta2 BETA2 beta2 parameter for the optimizer.\n --clip CLIP Gradient clipping norm.\n --epochs EPOCHS Number of training epochs. Note that you can finish training mid-epoch by using \"--steps\" flag.\n --batch_size BATCH_SIZE\n Batch size per GPU.\n --num_workers NUM_WORKERS\n Number of workers in the data loader.\n --seed SEED Random seed used to initialize the distributed loaders.\n --local_rank LOCAL_RANK\n rank of the GPU, used to launch distributed training. This argument is specified automatically by `torchrun` and does not have to be provided by the user.\n --temperature TEMPERATURE\n Temperature used for sampling.\n --val_batch_size VAL_BATCH_SIZE\n Number of molecules to generate during validation step.\n --allow_untrained Allow sampling molecules from an untrained network. Useful for performance benchmarking or debugging purposes.\n --correct_validity Apply validity correction after the generation of the molecules.\n --amp Use Automatic Mixed Precision.\n --cuda_graph Capture GPU kernels with CUDA graphs. This option allows to speed up training.\n --jit Compile the model with `torch.jit.script`. Can be used to speed up training or inference.\n --verbosity {0,1,2,3}\n Verbosity level. Specify the following values: 0, 1, 2, 3, where 0 means minimal verbosity (errors only) and 3 - maximal (debugging).\n\n```\n### Getting the data\n\nThe MoFlow model was trained on the ZINC 250k dataset. The original data split was used, with 224569 molecules in the training set and 24887 molecules in the test set.\n\nThis repository contains the `prepare_datasets.sh` script that will automatically download and process the dataset. By default, data will be downloaded to the `/data/` directory.\n\n#### Dataset guidelines\nThe dataset preparation is implemented in the `scripts/data_preprocess.py` script, and the parameters for the dataset are defined in the `moflow/config.py` file. The config includes information about data location, the structure of the CSV file, types and numbers of atoms in the molecules, and the number of nodes in the output graphs.\n\nInitially, the data is stored in a CSV file that contains the molecules in SMILES format, together with their properties (optional). The data is loaded using the `pandas` library, and the SMILES strings are converted to molecules with RDKit.\n\nThen, the molecules are converted into graphs with features assigned to nodes and edges. The first step is the standardization of molecular structures - each molecule is converted into canonical SMILES and loaded back, and kekulized. Then, two numpy arrays are constructed. The first array is a vector corresponding to graph nodes and contains atomic numbers for all atoms in the molecule. The second array is a 2D square matrix corresponding to graph edges and contains codes for atomic bond orders - 0 if two atoms are not connected, 1 for a single bond, 2 for a double bond, and 3 for a triple bond.\n\nBoth arrays are padded to some predefined size larger than the maximum number of atoms in the molecules in the dataset. For ZINC 250k, the maximum number of atoms is 38, and the output size of the numpy arrays is set to 40 for the nodes array and 40x40 for the edges array.\n\nThis representation of the data is dumped on the disk using the numpy `savez` function.\n\nDuring training, the numpy arrays are loaded, and one-hot-encoding is used to represent atomic numbers (node features) and bond orders (edge features). This representation is then used for training the neural network.\n\n### Training process\n\nThe training script is located in `moflow/runtime/train.py` and it accepts the parameters listed above.\n\nTo make the usage of the model easier, there is also `scripts/train.sh` script that runs training with the default configuration and the evaluation using the trained checkpoint at the end. This script can be run without any arguments - then it launches training on a single GPU and performance optimizations enabled - automatic mixed precision (AMP) and CUDA graph capture.\n\n```\n./scripts/train.sh\n```\n\nIt is also possible to pass the number of GPUs and precision (\"amp\" or \"full\") that should be used for training. For example, to launch training with eight GPUs and AMP, run:\n```\n./scripts/train.sh 8\n```\nand to launch four GPU training with full precision, run:\n```\n./scripts/train.sh 4 full\n```\nThese two arguments can also be followed by extra flags that will be passed to training and evaluation commands. For example, to train on eight GPUs with AMP, batch size of 2048 per GPU and save logs in `/results/dll.json`, run:\n```\n./scripts/train.sh 8 amp --batch_size 2048 --log_path /results/dll.json\n```\n\nAlternatively, you can launch training with `moflow/runtime/train.py`. To run the model with multiple GPUs, run:\n\n```\ntorchrun --nproc_per_node=<# GPUs> moflow/runtime/train.py \n```\nTo enable mixed precision training, add `--amp`. You can also optimize the performance further by adding `--cuda_graph` or `--jit` flags to enable CUDA graph capture or just-in-time compilation, respectively.\n\n#### Logs\nBy default, logs are printed to the screen and not saved on disk. If you want to store the logs, pass `--log_path` flag to `scripts/train.sh` or `moflow/runtime/train.py`.\n\n#### Checkpoints\nBy default, the training script saves checkpoints inside `/results` every five epochs. The location of the checkpoints directory can be modified with `--results_dir` flag and saving interval with `--save_epochs` flag (pass -1 if you do not want to save checkpoints). Up to five most recent checkpoints are kept while the older ones are removed.\n\n#### Evaluation\nThe following metrics are used to evaluate the model:\n\n- Validity - the percentage of predictions corresponding to the correct molecular graph.\n- Uniqueness - the percentage of valid molecules that is unique.\n- Novelty - the percentage of valid and unique molecules not present in the training set.\n- N.U.V - the percentage of valid, unique, and novel molecules.\n\nDuring training, a single batch of molecules is generated every couple of epochs to assess two metrics: validity and uniqueness, as they are quick to calculate and track the training progress.\n\nBy default, the validation batch size is set to 100 molecules per GPU, and evaluation happens every five epochs. This can be changed with `--val_batch_size` and `--eval_epochs` flags, respectively. To disable evaluation, pass `--eval_epochs -1`.\n\nIf you use `scripts/train.sh`, there is also a final evaluation of the model done on 100 batches of molecules. This larger sample is evaluated with all metrics described above, and we use N.U.V as the main metric.\n\nAlternatively, you can trigger evaluation manually by running `moflow/runtime/evaluate.py` script. Make sure that you pass the same value for `--results_dir` for both training and evaluation scripts. \n\n### Inference process\n\nInference can be run by launching the `moflow/runtime/generate.py` or `scripts/predict.sh` script. The first one provides more flexibility and accepts the arguments listed above. The second script allows you to easily run the default configuration with performance optimization (`--jit` flag) and molecule validity correction (`--correct_validity`). To generate a single batch of molecules with AMP and batch size of 512, run:\n```\n./scripts/predict.sh\n```\nYou can also provide batch size and precision to use for predictions. For example, to generate 1000 molecules with full precision, run:\n\n```\n./scripts/predict.sh 1000 full\n```\n\nThe script also allows you to pass extra flags to the generation. For example, to generate 10 batches of 1000 each and save predictions inside /results/predictions.smi, run:\n```\n./scripts/predict.sh 1000 amp --steps 10 --predictions_path /results/predictions.smi\n```","hasAdvanced","performance","The performance measurements in this document were conducted at the time of publication and may not reflect the performance achieved from NVIDIA's latest software release. For the most up-to-date performance measurements, go to [NVIDIA Data Center Deep Learning Product Performance](https://developer.nvidia.com/deep-learning-performance-training-inference).\n\n### Benchmarking\n\nThe following section shows how to run benchmarks measuring the model performance in training and inference modes.\n\n#### Training performance benchmark\n\nTo benchmark the training performance on a specific number of GPUs, batch size and precision, run:\n\n```\nbash scripts/benchmark_training.sh <# GPUs> \n```\nEg. running \n```\n./scripts/benchmark_training.sh 8 2048 amp\n```\nwill measure performance for eight GPUs, batch size of 2048 per GPU and mixed precision and running:\n```\n./scripts/benchmark_training.sh 1 1024 full\n```\nwill measure performance for single GPU, batch size of 1024 and full precision.\n#### Inference performance benchmark\nTo benchmark the inference performance on a specific batch size and precision, run:\n\n```\nbash scripts/benchmark_inference.sh \n```\n\nEg. running \n```\n./scripts/benchmark_inference.sh 2048 amp\n```\nwill measure performance for a batch size of 2048 and mixed precision and running:\n```\n./scripts/benchmark_inference.sh 1024 full\n```\nwill measure performance for a batch size of 1024 and full precision.\n\n### Results\n\nThe following sections provide details on how we achieved our performance and accuracy in training and inference.\n\n#### Training accuracy results\n\n##### Training accuracy: NVIDIA A100 (8x A100 80GB)\n\nOur results were obtained by running the `scripts/train.sh` training script in the PyTorch 22.11 NGC container on NVIDIA A100 (8x A100 80GB) GPUs. The values presented below were averaged over 20 experiments.\n\n| GPUs | Batch size / GPU | NUV - TF32 | NUV - mixed precision | Time to train - TF32 | Time to train - mixed precision | Time to train speedup (TF32 to mixed precision) \n|---------|------------------|-----------------|----------------------------|-------------------------|----------------------------------|--------------\n| 1 | 512 | 89.63 % | 87.83 % | 5h8min | 4h0min | 1.28x\n| 8 | 512 | 87.03 % | 87.90 % | 48min | 40min | 1.20x\n\n##### Training stability test\n\nThe MoFlow model was trained for 300 epochs starting from 20 different initial random seeds. Every five training epochs, the model was evaluated by generating a small sample of molecules (100 molecules per GPU), and validity and uniqueness were calculated. The training was performed in the PyTorch 22.11 Docker container on NVIDIA DGX A100 with 8x A100 80GB GPUs with AMP and CUDA graph capture enabled. The following table summarizes the results of the stability test.\n\nThe following table displays the validity and uniqueness scores after every 50 epochs for different initial random seeds.\n\n|epoch|validity mean|validity std|validity min|validity max|validity median|uniqueness mean|uniqueness std|uniqueness min|uniqueness max|uniqueness median|\n|-----|-------------|------------|------------|------------|---------------|---------------|--------------|--------------|--------------|-----------------|\n|50 |68.22 |5.25 |57.38 |74.75 |69.50 |93.64 |8.22 |62.56 |99.82 |95.30 |\n|100 |76.91 |4.23 |69.50 |84.38 |77.50 |99.39 |0.92 |96.31 |100.00 |99.83 |\n|150 |80.48 |3.80 |73.88 |88.25 |81.75 |99.58 |0.78 |96.64 |100.00 |99.85 |\n|200 |83.87 |3.98 |77.00 |90.62 |84.44 |99.76 |0.38 |98.81 |100.00 |100.00 |\n|250 |86.08 |4.46 |77.12 |93.12 |86.56 |99.87 |0.21 |99.27 |100.00 |100.00 |\n|300 |87.29 |3.70 |77.75 |93.38 |87.69 |99.82 |0.30 |98.70 |100.00 |99.93 |\n\n#### Training performance results\n\n##### Training performance: NVIDIA A100 (8x A100 80GB)\n\nOur results were obtained by running the `scripts/benchmark_training.sh` training script in the PyTorch 22.11 NGC container on NVIDIA A100 (8x A100 80GB) GPUs. Performance numbers (in molecules per second) were averaged over 190 iterations after 10 warm-up steps.\n\n|GPUs|Batch size / GPU|Throughput - TF32|Throughput - mixed precision|Throughput speedup (TF32 - mixed precision)|Weak scaling - TF32|Weak scaling - mixed precision|\n|----|----------------|-----------------|----------------------------|-------------------------------------------|-------------------|------------------------------|\n|1 |512 |3499.35 |4524.15 |1.29 | | |\n|1 |1024 |3883.49 |5392.78 |1.39 | | |\n|1 |2048 |4291.29 |6118.46 |1.43 | | |\n|8 |512 |24108.04 |29293.41 |1.22 |6.89 |6.47 |\n|8 |1024 |28104.62 |37365.05 |1.33 |7.24 |6.93 |\n|8 |2048 |30927.04 |42078.31 |1.36 |7.21 |6.88 |\n\nTo achieve these same results, follow the steps in the [Quick Start Guide](#quick-start-guide).\n\n#### Inference performance results\n\n##### Inference performance: NVIDIA A100 (1x A100 80GB)\n\nOur results were obtained by running the `scripts/benchmark_inference.sh` inferencing benchmarking script in the PyTorch 22.11 NGC container on the NVIDIA A100 (1x A100 80GB) GPU.\n\nFP16\n|Batch size|Throughput Avg|Latency Avg|Latency 90%|Latency 95%|Latency 99%|\n|----------|--------------|-----------|-----------|-----------|-----------|\n|512 |12524.49 |41 |41 |41 |41 |\n|1024 |13871.60 |74 |74 |74 |74 |\n|2048 |14386.44 |142 |144 |144 |144 |\n\nTF32\n|Batch size|Throughput Avg|Latency Avg|Latency 90%|Latency 95%|Latency 99%|\n|----------|--------------|-----------|-----------|-----------|-----------|\n|512 |9696.35 |53 |53 |53 |53 |\n|1024 |10242.98 |100 |100 |100 |100 |\n|2048 |11174.75 |183 |187 |187 |187 |\n\nTo achieve these same results, follow the steps in the [Quick Start Guide](#quick-start-guide).","hasPerformance","policies",[],{"_76":201,"_78":202,"_169":-5,"_175":30,"_177":30,"_193":200,"_180":86},{"_76":21,"_78":21,"_169":-5,"_175":30,"_177":30,"_193":200,"_180":86},{"_76":198,"_78":198,"_169":-5,"_175":30,"_177":30,"_193":199,"_180":86},"22.11.0",[],[],"-","Latest (22.11.1)","nvidia/dle/moflow_pyt","key","nvidia/dle/resources/moflow_pyt","resourceType","resources","resourceId","moflow_pyt","shortDescription","MoFlow is a model for molecule generation that leverages Normalizing Flows. This implementation is an optimized version of the model in the original paper.","This resource is using open-source code maintained in github (see the quick-start-guide section) and available for download from [NGC](https://catalog.ngc.nvidia.com/orgs/nvidia/teams/dle/resources/moflow-pyt)\n\n\nMoFlow is a model for molecule generation that leverages Normalizing Flows.\nNormalizing Flows is a class of generative neural networks that directly models the probability density of the data. They consist of a sequence of invertible transformations that convert the input data that follow some hard-to-model distribution into a latent code that follows a normal distribution which can then be easily used for sampling.\n\nMoFlow was first introduced by Chengxi Zang et al. in their paper titled \"MoFlow: An Invertible Flow Model for Generating Molecular Graphs\" ([link](https://arxiv.org/pdf/2006.10137.pdf)).\n\nThe model enables you to generate novel molecules that have similar properties to your training data.\nIn the case of [ZINC dataset](https://zinc.docking.org/), which is used in this example, it allows you to navigate the chemical space of drug-like molecules and facilitate de-novo drug design.\nThe differences between this version and the [original implementation](https://github.com/calvin-zcx/moflow) accompanying the paper are as follows:\n* Loss calculation was separated from the neural network\n* ActNorm layers were refactored and their initialization was moved outside of the forward pass\n* Numerical stability of the training was improved by introducing gradient clipping\n* Numerically-stable formulas for 1/sigmoid(x) and log(sigmoid(x)) were used in AffineCoupling and GraphAffineCoupling layers\n* Network and data configurations were untangled to allow for more flexibility\n* Linear transformations for node features were implemented using native Linear layers instead of custom GraphLinear layers\n* Rescaled adjacency matrix was removed as it did not provide any benefit for the training\n* Data pre-processing and loading were refactored\n* Support for data-parallel multi-GPU training was added\n* Option to capture CUDA graphs was added\n* Execution of bond and atom models in was put in two parallel CUDA streams\n* Option to compile model to TorchScript format was added\n* Support for Automatic Mixed Precision training and inference was added\n* FusedAdam optimizer from [Apex](https://github.com/NVIDIA/apex) was used instead of Adam\n* Training parameters were tuned to achieve better generation quality\n\nThis model is trained with mixed precision using Tensor Cores on the NVIDIA Ampere GPU architectures. Therefore, researchers can get results up to 1.43x faster than training with full precision while experiencing the benefits of mixed precision training. This model is tested against each NGC monthly container release to ensure consistent accuracy and performance over time.\n\n### Model architecture\n![MoFlow architecture](https://raw.githubusercontent.com/NVIDIA/DeepLearningExamples/master/PyTorch/DrugDiscovery/MoFlow//img/moflow.png)\n\n\n[Chengxi Zang and Fei Wang. 2020. MoFlow: An Invertible Flow Model for Generating Molecular Graphs. In Proceedings of the 26th ACM SIGKDD](https://arxiv.org/pdf/2006.10137.pdf)\n\nThe MoFlow model consists of two parts.\nThe first part, Glow, processes edges to convert an adjacency matrix into a latent vector Z_B.\nThe second part, Graph Conditional Flow, processes nodes in the context of edges to produce conditional latent vector Z_{A|B}.\nEach part is a normalizing flow—a chain of invertible transformations with learnable parameters, which provide the ability to learn the distribution of the data. \n\n### Default configuration\nThe MoFlow model is built out of Normalizing Flows. It consists of two parts: Glow for processing edges and Graph Conditional Flow for processing nodes in the context of edges. \n\nThe following features were implemented in this model:\n* Data-parallel multi-GPU training (DDP)\n* Mixed precision training (autocast, gradient scaling)\n* Just-in-time compilation\n* Resumable training\n* CUDA graphs capture\n\nThe following performance optimizations were implemented in this model:\n- A series of matrix manipulations in the GraphConv layer was replaced with a single torch.einsum\n- Tensors are created on the device with the desired dtype whenever possible\n- Channels-last memory format was used for Glow\n- Stream concurrency was introduced to allow for executing Glow and Graph Conditional Flow at the same time. The concurrency happens in both forward and backward passes, and it hides the runtime of the smaller sub-model. Performance improvement is the most prominent for small batch sizes.\n- Number of nodes in the graph is now independent of the maximum number of atoms in the dataset. This provides more flexibility and allows the use of shapes divisible by eight for better Tensor Cores usage.\n- FusedAdam optimizer is used instead of native Adam.\n- Normalization of the adjacency matrix was removed, as it did not benefit the training and required additional computation.\n\n### Feature support matrix\n\nThis model supports the following features:: \n\n| Feature | MoFlow \n|-----------------------|--------------------------\n|Automatic mixed precision (AMP) | Yes \n|Distributed data parallel (DDP) | Yes \n|CUDA Graphs | Yes \n \n#### Features\n**Distributed data parallel (DDP)**\n\n[DistributedDataParallel (DDP)](https://pytorch.org/docs/stable/generated/torch.nn.parallel.DistributedDataParallel.html#torch.nn.parallel.DistributedDataParallel) implements data parallelism at the module level that can run across multiple GPUs or machines.\n\n**Automatic Mixed Precision (AMP)**\n\nThis implementation uses the native PyTorch AMP implementation of mixed precision training. It allows us to use FP16 training with FP32 master weights by modifying just a few lines of code. A detailed explanation of mixed precision can be found in the next section.\n\n**CUDA Graphs**\n\nThis feature allows launching multiple GPU operations through a single CPU operation. The result is a vast reduction in CPU overhead. The benefits are particularly pronounced when training with relatively small batch sizes. The CUDA Graphs feature has been available through a [native PyTorch API](https://pytorch.org/docs/master/notes/cuda.html#cuda-graphs) starting from PyTorch v1.10. \n\n### Mixed precision training\n\nMixed precision is the combined use of different numerical precisions in a computational method. [Mixed precision](https://arxiv.org/abs/1710.03740) training offers significant computational speedup by performing operations in half-precision format while storing minimal information in single-precision to retain as much information as possible in critical parts of the network. Since the introduction of [Tensor Cores](https://developer.nvidia.com/tensor-cores) in NVIDIA Volta, and following with both the NVIDIA Turing and NVIDIA Ampere Architectures, significant training speedups are experienced by switching to mixed precision -- up to 3x overall speedup on the most arithmetically intense model architectures. Using [mixed precision training](https://docs.nvidia.com/deeplearning/performance/mixed-precision-training/index.html) previously required two steps:\n1. Porting the model to use the FP16 data type where appropriate. \n2. Adding loss scaling to preserve small gradient values.\n\nAMP enables mixed precision training on NVIDIA Volta, NVIDIA Turing, and NVIDIA Ampere GPU architectures automatically. The PyTorch framework code makes all necessary model changes internally.\n\nFor information about:\n- How to train using mixed precision, refer to the [Mixed Precision Training](https://arxiv.org/abs/1710.03740) paper and [Training With Mixed Precision](https://docs.nvidia.com/deeplearning/performance/mixed-precision-training/index.html) documentation.\n- Techniques used for mixed precision training, refer to the [Mixed-Precision Training of Deep Neural Networks](https://devblogs.nvidia.com/mixed-precision-training-deep-neural-networks/) blog.\n- APEX tools for mixed precision training, refer to the [NVIDIA Apex: Tools for Easy Mixed-Precision Training in PyTorch](https://devblogs.nvidia.com/apex-pytorch-easy-mixed-precision-training/).\n\n#### Enabling mixed precision\n\nMixed precision is enabled in PyTorch by using the native [Automatic Mixed Precision package](https://pytorch.org/docs/stable/amp.html), which casts variables to half-precision upon retrieval while storing variables in single-precision format. Furthermore, to preserve small gradient magnitudes in backpropagation, a [loss scaling](https://docs.nvidia.com/deeplearning/sdk/mixed-precision-training/index.html#lossscaling) step must be included when applying gradients. In PyTorch, loss scaling can be applied automatically using a `GradScaler`.\nAutomatic Mixed Precision makes all the adjustments internally in PyTorch, providing two benefits over manual operations. First, programmers do not need to modify network model code, reducing development and maintenance efforts. Second, using AMP maintains forward and backward compatibility with all the APIs for defining and running PyTorch models.\n\nTo enable mixed precision, you can simply use the `--amp` flag when running the training or inference scripts.\n\n#### Enabling TF32\n\nTensorFloat-32 (TF32) is the new math mode in [NVIDIA A100](https://www.nvidia.com/en-us/data-center/a100/) GPUs for handling the matrix math, also called tensor operations. TF32 running on Tensor Cores in A100 GPUs can provide up to 10x speedups compared to single-precision floating-point math (FP32) on NVIDIA Volta GPUs. \n\nTF32 Tensor Cores can speed up networks using FP32, typically with no loss of accuracy. It is more robust than FP16 for models which require a high dynamic range for weights or activations.\n\nFor more information, refer to the [TensorFloat-32 in the A100 GPU Accelerates AI Training, HPC up to 20x](https://blogs.nvidia.com/blog/2020/05/14/tensorfloat-32-precision-format/) blog post.\n\nTF32 is supported in the NVIDIA Ampere GPU architecture and is enabled by default.\n\n### Glossary\n**Normalizing flow** - a class of generative neural networks that directly models the probability density of the data.\n\n**Molecular graph** - representation of a molecule, in which nodes correspond to atoms and edges correspond to chemical bonds\n\n**SMILES format** - a format that allows representing a molecule with a string of characters","displayName","MoFlow for PyTorch",["D",1680632411822],"publisher","NVIDIA Deep Learning Examples","latestVersion","versions","collectionCounts","imageUrl","/api/image/nvidia/dle/resources/moflow_pyt","rawImageUrl","https://assets.nvidiagrid.net/ngc/logos/Deep-Learning-Examples.png","canGuestDownload","latestVersionSizeInBytes","licenseTerms","isMultinodeEnabled","isMultiArchitecture","bias","explainability","privacy","safetyAndSecurity","featureLabels",[],"displayLabels",[245,246,247],"policyLabels",[],"systemLabels",[],"products",[],"hasNimMetadata",{"_213":259,"_249":260,"_251":261,"_253":254},{"_213":257,"_249":257,"_251":258,"_253":254},{"_213":248,"_249":250,"_251":252,"_253":254},"Graph Neural Networks","value","uscs_graph_neural_networks","filter",{"_255":256,"_249":250},"category","label","field","application","GNN",{"_255":254,"_249":257},"Drug Discovery","uscs_drug_discovery",{"_255":256,"_249":260},{"_107":1439,"_109":1440},"ngcApps",[1392],"csaApiBaseUrl","https://www.nvidia.com/ai-agents/csa-agent/dcsm","datadogRum",{"_1373":1374,"_1375":1376,"_1377":1378,"_1379":1380,"_1381":273,"_138":297,"_1382":1383,"_1384":55,"_1385":86,"_1386":86,"_1387":1388,"_1389":86,"_1390":1391},"amplitude",{"_1370":1371,"_971":-7,"_1372":30},"disableJs","environment","prod","featureFlagsBlob","JTdCJTIydGVzdEZsYWclMjIlM0FmYWxzZSUyQyUyMnNob3dTZWFyY2hMYWJlbFNldEZpbHRlcnMlMjIlM0FmYWxzZSUyQyUyMmNoaW5hTmltRGlzdHJpYnV0b3JzUmVkZXNpZ24lMjIlM0F0cnVlJTJDJTIyZW5hYmxlQ3NhV2lkZ2V0JTIyJTNBZmFsc2UlMkMlMjJlbmFibGVQcm9kdWN0R3JvdXBpbmdCeVN1YnNjcmlwdGlvbiUyMiUzQWZhbHNlJTJDJTIyY29udGFpbmVyU2Nhbm5pbmdSZWRlc2lnbk0xJTIyJTNBdHJ1ZSU3RA==","featureFlagsGuarded","isDevLikeEnv","isPlaywright","isMobileDevice","categorizedOrgs",{"_1364":1365,"_1366":1367,"_1368":1369},"currentOrgContext","currentContextRoles",[],"enterpriseOrgs",[],"locale","en","ngcApiOrigin","ngcHelmOrigin","origin","https://catalog.ngc.nvidia.com","usesMocks","theme","year",2026,"1.7.3","defaultSearchSuggestions",{"_1246":378,"_1247":1248,"_1249":1250,"_1251":1252},"announcements",[],"consentState",{"_335":1236,"_1237":86,"_1238":30,"_1239":30,"_1240":1241},"consentConfig",{"_317":318,"_319":320,"_321":322,"_323":324,"_325":326,"_327":328,"_329":330,"_331":332,"_333":334,"_335":336},"showContactAdmin",1784159222951,[],[],[311,312,313,314,315,316],{"_44":59,"_46":70,"_48":102,"_50":-5,"_52":-5,"_54":55},{"_44":59,"_46":68,"_48":102,"_50":-5,"_52":-5,"_54":55},{"_44":59,"_46":66,"_48":102,"_50":-5,"_52":-5,"_54":55},{"_44":59,"_46":60,"_48":102,"_50":-5,"_52":-5,"_54":55},{"_44":56,"_46":57,"_48":102,"_50":-5,"_52":-5,"_54":55},{"_44":45,"_46":47,"_48":49,"_50":51,"_52":58,"_54":55},"mainInfoText","We and our third-party partners (including social media, advertising, and analytics partners) use cookies and other tracking technologies to collect, store, monitor, and process certain information about you when you visit our website. 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For more information about our privacy practices, please see our Privacy Policy.","mainText","Cookie Settings","alertNoticeText",{"_1228":1229,"_1230":1231,"_1232":1233,"_1234":1235},"bannerAcceptLabel","Accept All","bannerRejectLabel","Reject Optional","bannerSettingsLabel","Manage Settings","preferenceSaveLabel","Save Choices","preferenceRejectLabel","Decline All","alwaysActiveText","Always Active","groups",[337,338,339,340,341],{"_342":880,"_78":881,"_167":882,"_346":86,"_347":16,"_349":883,"_351":884},{"_342":669,"_78":670,"_167":671,"_346":30,"_347":672,"_349":673,"_351":674},{"_342":569,"_78":570,"_167":571,"_346":30,"_347":58,"_349":572,"_351":573},{"_342":353,"_78":354,"_167":355,"_346":30,"_347":356,"_349":357,"_351":358},{"_342":343,"_78":344,"_167":345,"_346":30,"_347":348,"_349":350,"_351":352},"optanonGroupId","C0005","Social Media Cookies","These cookies are set by a range of social media services that we have added to the site to enable you to share our content with your friends and networks. They are capable of tracking your browser across other sites and building up a profile of your interests. This may impact the content and messages you see on other websites you visit. If you do not allow these cookies you may not be able to use or see these sharing tools.","alwaysActive","order",11,"cookies",[],"hosts",[],"C0004","Advertising Cookies","These cookies record your visit to our websites, the pages you have visited and the links you have followed to influence the advertisements that you see on other websites. These cookies and the information they collect may be managed by other companies, including our advertising partners, and may be used to build a profile of your interests and show you relevant advertising on other sites. We and our advertising partners will use this information to make our websites and the advertising displayed on it, more relevant to your interests.",5,[487,488,489,490,491,492,493,494,495,496,497,498,499,500,501,502,503,504,505,506,507,508,509,510,511,512,513,514,515,516,517,518,519,520,521],[359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375],{"_376":483,"_213":483,"_167":378,"_349":484},{"_376":478,"_213":478,"_167":378,"_349":479},{"_376":474,"_213":474,"_167":378,"_349":475},{"_376":469,"_213":469,"_167":378,"_349":470},{"_376":464,"_213":464,"_167":378,"_349":465},{"_376":452,"_213":452,"_167":378,"_349":453},{"_376":440,"_213":440,"_167":378,"_349":441},{"_376":435,"_213":435,"_167":378,"_349":436},{"_376":424,"_213":424,"_167":378,"_349":425},{"_376":419,"_213":419,"_167":378,"_349":420},{"_376":414,"_213":414,"_167":378,"_349":415},{"_376":409,"_213":409,"_167":378,"_349":410},{"_376":404,"_213":404,"_167":378,"_349":405},{"_376":399,"_213":399,"_167":378,"_349":400},{"_376":394,"_213":394,"_167":378,"_349":395},{"_376":387,"_213":387,"_167":378,"_349":388},{"_376":377,"_213":377,"_167":378,"_349":379},"hostName","amazon-adsystem.com","",[380,381],{"_78":386,"_383":377,"_384":30,"_167":385},{"_78":382,"_383":377,"_384":30,"_167":385},"ad-privacy","host","isSession","This domain is owned by online retailer Amazon and is used as part of its affiliate marketing programme.","ad-id","doubleclick.net",[389,390],{"_78":393,"_383":387,"_384":30,"_167":392},{"_78":391,"_383":387,"_384":30,"_167":392},"IDE","This domain is owned by Doubleclick (Google). 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It uses the data gathered from most of these services to profile the interests of web users and sell advertising space to organisations based on such interest profiles as well as aligning adverts to the content on the pages where its customer's adverts appear.","tags.srv.stackadapt.com",[426,427,428,429],{"_78":434,"_383":424,"_384":30,"_167":431},{"_78":433,"_383":424,"_384":30,"_167":431},{"_78":432,"_383":424,"_384":30,"_167":431},{"_78":430,"_383":424,"_384":30,"_167":431},"sa-user-id-v3","This domain is associated with StackAdapt, a platform for programmatic advertising, which suggests that it is used for targeting and advertising purposes.","sa-user-id","sa-user-id-v2","sa-user-id-v4","linkedin.com",[437],{"_78":438,"_383":435,"_384":30,"_167":439},"bcookie","This domain is owned by LinkedIn, the business networking platform. It typically acts as a third party host where website owners have placed one of its content sharing buttons in their pages, although its content and services can be embedded in other ways. Although such buttons add functionality to the website they are on, cookies are set regardless of whether or not the visitor has an active Linkedin profile, or agreed to their terms and conditions. For this reason it is classified as a primarily tracking/targeting domain.","twitter.com",[442,443,444,445],{"_78":451,"_383":440,"_384":30,"_167":447},{"_78":449,"_383":440,"_384":30,"_167":450},{"_78":448,"_383":440,"_384":30,"_167":447},{"_78":446,"_383":440,"_384":30,"_167":447},"personalization_id","This domain is owned by Twitter. The main business activity is: Social Networking Services. Where twitter acts as a third party host, it collects data through a range of plug-ins and integrations, that is primarily used for tracking and targeting.","guest_id_marketing","guest_id","Twitter does not currently provide information on the use of specific cookies.","guest_id_ads","youtube.com",[454,455,456,457],{"_78":463,"_383":452,"_384":30,"_167":461},{"_78":462,"_383":452,"_384":30,"_167":461},{"_78":460,"_383":452,"_384":30,"_167":461},{"_78":458,"_383":452,"_384":30,"_167":459},"VISITOR_INFO1_LIVE","This cookie is used as a unique identifier to track viewing of videos","__Secure-YNID","YouTube is a Google owned platform for hosting and sharing videos. YouTube collects user data through videos embedded in websites, which is aggregated with profile data from other Google services in order to display targeted advertising to web visitors across a broad range of their own and other websites.","__Secure-YEC","__Secure-ROLLOUT_TOKEN","demdex.net",[466],{"_78":467,"_383":464,"_384":30,"_167":468},"demdex","This cookie helps Adobe Audience Manger perform basic functions such as visitor identification, ID synchronization, segmentation, modeling, reporting, etc.","im-apps.net",[471],{"_78":472,"_383":469,"_384":30,"_167":473},"receive-cookie-deprecation","This domain is owned by im-apps.net which provides information and resources about various instant messaging (IM) applications to help users make informed decisions based on their communication needs.","influ2.com",[476],{"_78":477,"_383":474,"_384":30,"_167":418},"R","6sc.co",[480],{"_78":481,"_383":478,"_384":30,"_167":482},"6suuid","This domain is associated with the company 6Sense Insights, Inc., which provides predictive analytics and account engagement services. 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It stores a unique visitor identifier, and uses an organisation identifier to allow a company to track users across their domains and services.This is a pattern type cookie name associated with Adobe Marketing Cloud. It stores a unique visitor identifier, and uses an organisation identifier.","kndctr_F207D74D549850760A4C98C6_AdobeOrg_identity","_rdt_pn","www.nvidia.com","This cookie name is associated with www.mind.org.uk which is used for marketing purposes.","ai-podcast.nvidia.com","This cookie is used to identify the user's session on the website and is often associated with analytics or personalization.","_gcl_au","Used by Google AdSense for experimenting with advertisement efficiency across websites using their services","_mkto_trk","This cookie is associated with an email marketing service provided by Marketo. This tracking cookie allows a website to link visitor behaviour to the recipient of an email marketing campaign, to measure campaign effectiveness.","_gat_gtag_UA_140825383_2","Google Analytics","_zitok","This cookie name is associated with ZoomInfo which is used to maintain a unique visitor identifier and store Personally Identifiable Information.","_rdt_uuid","This cookie is set by Reddit and is used for tracking the views of embedded videos and performance of the advertisements.","AMP_91bf70adfe","Supports Amplitude product analytics.","This cookie name is associated with StackAdapt Inc. which is used to support the effective management and optimization of digital advertising campaigns by handling information such as visitor actions on websites, visited pages, time spent, page load speed, and more.","build.nvidia.com","kndctr_F207D74D549850760A4C98C6_AdobeOrg_cluster","_cs_nnnnnnnnnnnnn","This is a session cookie. 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It is commonly used for analytics and personalization of content.","marketplace.nvidia.com","AMP_MKTG_92dea1e784","This cookie is typically associated with SnackTools, which is a suite of web applications for creating and sharing multimedia content. It is used to identify a user across sessions and track user activities.","forums.developer.nvidia.com","This cookie is typically associated with the use of Taptap Digital, a company specializing in digital advertising. It is used for tracking and ad personalization purposes.","_tt_enable_cookie","This cookie name is associated with TikTok which is used to collect data about behavior and purchases on the website and to measure the effect of advertising. It is also used to track website activity to help optimize advertising efforts.","AMCV_xxxxxAdobeOrg","This cookie is used to identify a unique visitor for tracking purposes by Adobe Experience Cloud.This is a pattern type cookie name associated with Adobe Marketing Cloud. It stores a unique visitor identifier, and uses an organisation identifier to allow a company to track users across their domains and services.","ttcsid","This cookie name is associated with TikTok which is used to enable TikTok Ads session tracking by assigning a unique session ID to users who click on TikTok ads, allowing for the attribution of user behavior and conversions within the same session.This cookie is associated with TikTok. It helps track your activity on the platform, including how you interact with their embedded services on other websites.","AMP_MKTG_91bf70adfe","C0003","Personalization Cookies","These cookies collect data about how you have interacted with our website to help us improve your web experience, such as which pages you have visited. These cookies may store a unique ID so that our system will remember you when you return. They may be set by us or by third party providers whose services we have added to our pages. These cookies enable us to provide enhanced website functionality and personalization as well as make the marketing messages we send to you more relevant to your interests. If you do not allow these cookies, then some or all of these services may not function properly.",[609,610,611,612,613,614,615,616,617,618,619,620,621,622,623,624,625,626,627,628,629],[574,575,576,577,578],{"_376":469,"_213":469,"_167":378,"_349":600},{"_376":435,"_213":435,"_167":378,"_349":595},{"_376":588,"_213":588,"_167":378,"_349":589},{"_376":584,"_213":584,"_167":378,"_349":585},{"_376":579,"_213":579,"_167":378,"_349":580},"nvcrm.my.site.com",[581],{"_78":582,"_383":579,"_384":30,"_167":583},"BrowserId","If you know anything about this cookie and its uses that are not specific to a particular site please add your contributions.","nvidia.partners",[586],{"_78":587,"_383":584,"_384":30,"_167":418},"edge","github.com",[590,591],{"_78":594,"_383":588,"_384":30,"_167":593},{"_78":592,"_383":588,"_384":30,"_167":593},"logged_in","This domain is owned by Github. 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The data is aggregated and analyzed; therefore, it remains anonymous upon use.\n","nvHeadless","This cookie is likely used to track if a user is using the site in a 'headless' non-GUI mode, which could be for accessibility reasons or for automated processes.","_biz_nA","C0002","Performance Cookies","These cookies are used to provide quantitative measures of our website visitors, such as the number of times you visit, time on page, your mouse movements, scrolling, clicks and keystroke activity on the websites; other browsing, search, or product research behavior; and what brought you to our site. These cookies may store a unique ID so that our system will remember you when you return. Information collected with these cookies is used to measure and find ways to improve website 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