30 open-source projects similar to deepchem/deepchem, ranked by how many features they have in common. Compare stars, activity and what each one does to find the best Deepchem alternative.
Boltz is a deep learning molecular modeler and biomolecular structure prediction system. It uses neural network architectures to simulate the physical folding and docking of biomolecules, specifically predicting the three-dimensional shapes of protein and ligand complexes. The project functions as a protein-ligand complex predictor and binding affinity predictor, estimating the strength and probability of molecular interactions between ligands and targets. These capabilities are applied to computer aided drug design, including ligand binding affinity prediction and protein-ligand interaction
This project is a collection of educational notebooks and computational workflows designed for cheminformatics and molecular data science. It provides a structured environment for processing chemical structures, performing scaffold identification, and executing reaction enumeration through standardized data representations. The toolkit distinguishes itself by integrating statistical clustering and visualization techniques to interpret chemical diversity within large datasets. It supports advanced research workflows by enabling structure-activity relationship analysis and the evaluation of pro
Ignite is a distributed in-memory data grid and compute platform. It functions as a distributed SQL database and storage engine designed to store and process large datasets in RAM to minimize latency and increase calculation speed. The system is distinguished by a multi-tier storage engine that manages data placement across memory and disk to balance high-speed access with large capacity. It features a distributed compute grid that executes custom logic directly on the nodes where data resides to reduce network traffic. The platform provides a broad set of capabilities including ACID transac
AutoGluon is an automated machine learning framework and multimodal library designed to automate the end-to-end pipeline from data preprocessing to high-accuracy model training and validation. It functions as an automated model trainer for tabular, image, text, and time series data, as well as a tool for time series forecasting and foundation model finetuning. The project is distinguished by its ability to jointly process and fuse different data types, allowing for the construction of multimodal neural networks that integrate images, text, and structured tables. It supports zero-shot inferenc
DGL is a Python library for building and training graph neural networks. It functions as a graph message passing framework and a geometric deep learning tool, enabling the development of models that analyze graph-structured data. The library is designed for large-scale graph processing, utilizing distributed training and neighbor sampling to handle datasets with billions of edges. It provides specialized support for heterogeneous graph modeling, allowing for the representation of complex real-world entities with multiple node and edge types. Its capabilities cover a wide range of graph tasks
kohya_ss is a graphical user interface and workbench for fine-tuning diffusion models, specifically designed for Stable Diffusion. It provides a suite of tools for training generative AI models, including specialized interfaces for creating Low-Rank Adaptation weights and training ControlNet spatial control networks. The project distinguishes itself through integrated VRAM usage optimization and hardware acceleration, featuring specific support for Intel GPUs via XPU-accelerated libraries. It implements parameter-efficient training methods and memory-saving techniques like gradient checkpoint
LMFlow is a comprehensive suite for large language model fine-tuning, context extension, multimodal processing, and inference execution. It provides a toolkit for updating model parameters through full tuning or memory-efficient adapter algorithms, alongside an inference engine for executing tuned models via command-line or web-based interfaces. The framework includes a dedicated alignment suite for supervised tuning and reward model training to refine model behavior. It features a context window extender to increase maximum input lengths and a multimodal framework for building chatbots that
Fastai is a high-level deep learning library built on PyTorch that provides a unified interface for managing the entire machine learning lifecycle. It functions as a comprehensive training toolkit, abstracting hardware management and automating complex training loops to simplify the construction and execution of neural network models. The framework is distinguished by its notebook-centric development environment and a type-dispatching data pipeline that automatically applies transformations based on input data formats. It emphasizes transfer learning through discriminative layer-wise optimiza
Dive into LLMs is a framework designed for fine-tuning large language models and constructing modular machine learning pipelines. It provides a structured environment for adjusting pre-trained models on custom datasets while optimizing computational efficiency and training time. The project distinguishes itself by offering an interactive web interface that allows for the deployment and publication of trained models directly to a browser. This enables users to test and interact with model results through a standardized web-based environment. The platform supports the creation of flexible work
This project is a comprehensive collection of practical code examples and implementation libraries for machine learning. It provides a wide array of reference materials for building supervised, unsupervised, and reinforcement learning algorithms. The repository serves as a multi-domain resource, featuring specific implementation suites for financial AI, Bayesian statistical modeling, and deep learning architectures. It includes a framework for training intelligent agents using policy gradients and actor-critic models, as well as practical guides for fine-tuning transformers and utilizing larg
IF is a text-to-image diffusion system that translates natural language descriptions into visual imagery. The project provides a generative pipeline for creating images, an inpainting tool for modifying specific image sections, and a super-resolution upscaler to increase pixel density and clarity. The system includes a concept fine-tuning framework that allows for the teaching of new visual concepts by updating a small set of parameters. It also supports image style transfer to apply the aesthetic characteristics of a reference image to a new output.
This repository provides a collection of reference implementations and code examples for training and deploying machine learning models using the MLX framework. It serves as a practical guide for executing distributed training, fine-tuning large language models, converting model weights, and implementing multimodal generative workflows. The project distinguishes itself through specialized examples for local hardware execution, featuring weight quantization to reduce memory usage and low-rank adaptation for parameter-efficient fine-tuning. It also includes scripts for transforming external mod
RWKV-LM is a framework for training and deploying recurrent language models. It utilizes a linear-time recurrent architecture that enables text generation and sequence processing with constant memory and time complexity, avoiding the quadratic scaling of traditional attention caches. The project implements a parallelizable training mechanism that allows recurrent models to be trained using global operations while maintaining cache-free inference. It includes state-tuning capabilities to optimize the initial hidden state and utilizes adaptive probability-mass sampling to control token diversit
Open Flamingo is a multimodal large language model training framework designed to integrate pretrained vision encoders with language models. It implements a vision-language architecture that utilizes cross-attention layers to process interleaved sequences of images and text. The system is characterized by its few-shot multimodal learning capabilities, allowing the model to adapt to new visual tasks using a small set of image-text examples provided in the prompt. It supports in-context learning and multimodal text generation for tasks such as visual question answering and captioning. The fram
This project is a collection of implementation guides, recipes, and developer resources for building applications with Llama models. It serves as a comprehensive kit for developing autonomous agents, establishing retrieval-augmented generation systems, and executing model fine-tuning. The resource provides specific patterns for multimodal workflows that process text, images, and audio. It includes specialized guidance on adapting pre-trained model weights for targeted tasks and implementing tool-calling orchestration to connect models with external APIs and functions. The codebase covers a b
FinGPT is a suite of specialized financial tools and a framework for adapting large language models to the financial domain. It provides a set of pipelines for financial entity extraction, sentiment analysis, and retrieval-augmented generation to improve the accuracy of financial information systems. The project distinguishes itself through efficient training workflows, utilizing low-rank adaptation and quantized low-rank adaptation to fine-tune models on consumer-grade hardware. It employs market-labeled datasets and reinforcement learning that uses actual stock price movements as reward sig
FASTER is a high-throughput key-value store that combines an in-memory data store with a hybrid memory-disk storage engine, enabling datasets larger than available RAM. It uses a latch-free, cache-optimized index for concurrent point lookups and heavy updates, and records all mutations to a persistent append-only log on disk with checksum validation and group-commit checkpointing for crash recovery. The system supports multi-key transactional workloads through atomic multi-key locking, ensuring transactional consistency without coarse-grained contention. It exposes the key-value store to remo
FLAML is an automated machine learning framework, hyperparameter optimization tool, and large language model agent orchestrator. It provides a system for model selection and tuning across various learners and datasets, while also offering a toolkit for optimizing the inference parameters and fine-tuning settings of large language models. The project features a meta-learning tuning system that analyzes historical task data to generate data-dependent default configurations, accelerating model convergence. It further enables the design of collaborative multi-agent systems through conversational
Diffusers is a PyTorch-based library and generative AI framework used to build, train, and deploy diffusion pipelines for producing multi-modal media. It provides a suite of tools for generating images, video, and audio from natural language descriptions, as well as specialized systems for text-to-image generation. The project differentiates itself through a modular architecture that separates noise schedulers, pretrained model blocks, and pipeline compositions. This structure allows for the construction of custom generation workflows and the ability to swap individual components of the diffu
Baichuan2 is a collection of pre-trained large language models, including base and chat variants, designed for natural language generation and multi-turn conversational AI. It provides an inference engine and a fine-tuning framework to adapt these models to custom datasets and specialized domains. The project features a quantization toolkit and an inference engine that enable model execution across diverse hardware, including graphics processors, central processors, and specialized accelerators. These tools support low-bit weight quantization to reduce memory usage and increase inference spee
This project is an educational course and learning curriculum for implementing and fine-tuning transformer models using the Hugging Face ecosystem. It serves as a structured guide and technical walkthrough for processing multimodal data, adapting pre-trained neural networks, and deploying models. The material includes a guide for managing, versioning, and distributing model weights and datasets through a centralized asset hub. It also provides a practical tutorial on adapting models to specific datasets using parameter-efficient methods and an implementation guide for solving natural language
This project is a technical curriculum and development guide focused on large language model prompt engineering, fine-tuning, and the creation of retrieval augmented generation applications. It serves as a comprehensive resource for developers to master crafting precise instructions and textual patterns to improve the quality and predictability of model outputs. The material covers the end-to-end workflow of adapting open-source models to specific datasets and integrating language models with vector databases to generate responses based on private information. It also provides a systematic ap
This project is a scientific agent framework and workflow orchestrator designed to extend large language models with specialized tools for genomic, chemical, and biological research. It provides a system for planning research hypotheses and executing automated workflows by integrating scientific databases with dynamic code execution. The framework includes a cheminformatics modeling suite for predicting molecular bioactivity and performing virtual screening, alongside a bioinformatics analysis toolkit for processing genomic sequences and single-cell data. It also features an academic document
This project provides a cloud-based notebook configuration for deploying a Stable Diffusion web interface. It functions as a specialized environment for image generation, incorporating a model trainer for fine-tuning weights and creating training datasets. The system emphasizes infrastructure persistence by saving software installations and model files to cloud storage, avoiding repetitive setups between sessions. It uses a tunnel-based interface to expose the web dashboard to a public URL for remote interaction. The project covers end-to-end AI workflows, including dataset preparation and t
Fairseq is a PyTorch toolkit for sequence-to-sequence modeling, specializing in neural machine translation, automatic speech recognition, and large-scale language model training. It provides a framework for processing and aligning diverse data sources, including text, audio, and video, to support tasks such as speech-to-text conversion and multimodal sequence learning. The project is distinguished by its distributed training capabilities, which utilize parameter sharding, mixed-precision training, and CPU offloading to handle models that exceed single-device memory. It also includes specializ
ModelScope is a comprehensive machine learning platform that functions as a model hub, training framework, inference engine, and cloud development environment. It provides a centralized repository for discovering, downloading, and managing pre-trained models and datasets across multiple modalities, including natural language, vision, and speech. The platform features a unified interface for multimodal model inference and a standardized framework for fine-tuning and evaluating large-scale models. It supports distributed training to scale workloads across multiple processors and provides contai
This project is a TensorFlow meta-learning framework and research toolkit designed to implement and train learned optimizers. It provides a library of tools for developing neural networks that learn how to optimize other models, replacing traditional gradient-based optimization algorithms. The framework includes a problem ensemble manager that allows multiple distinct optimization tasks to be combined into a single weighted loss function for simultaneous training. It uses a factory pattern for network instantiation and supports the definition of custom objective functions and loss graphs as t
TinyZero is a reinforcement learning framework and implementation designed to train language models to develop reasoning and self-verification abilities. It provides a training pipeline to optimize model performance on mathematical and logical tasks. The project serves as a minimal reproduction of the DeepSeek R1 architectural and training approach. It focuses on creating reasoning models that can solve structured problems through autonomous chain-of-thought discovery. The framework incorporates group relative policy optimization and reward-based self-correction to improve accuracy on logica
This is a collection of tutorials and practical demonstrations for implementing machine learning tasks using the HuggingFace Transformers library. It serves as a guide for applying transformer architectures across computer vision, natural language processing, and audio analysis. The repository provides implementation examples for multimodal model deployment, including the combination of text, image, and audio inputs. It includes resources for optimizing pre-trained models through fine-tuning on custom datasets and provides examples for preparing PyTorch datasets by converting raw files into t