Best AI tools for< Discover New Drug-like Small Molecules >

Variational AI is a company that uses generative AI to discover novel drug-like small molecules with optimized properties for defined targets. Their platform, Enki™, is the first commercially accessible foundation model for small molecules. It is designed to make generating novel molecule structures easy, with no data required. Users simply define their target product profile (TPP) and Enki does the rest. Enki is an ensemble of generative algorithms trained on decades worth of experimental data with proven results. The company was founded in September 2019 and is based in Vancouver, BC, Canada.

Atomwise is an artificial intelligence (AI)-driven drug discovery company that uses machine learning to discover and develop new small molecule medicines. The company's AI engine combines the power of convolutional neural networks with massive chemical libraries to identify new drug candidates. Atomwise has a wholly owned pipeline of drug discovery programs and also partners with other pharmaceutical companies to co-develop drugs. The company's investors include prominent venture capital firms and pharmaceutical companies.

Atomwise is an AI-powered drug discovery company that uses machine learning to identify new small molecule medicines. The company's platform combines the power of convolutional neural networks with massive chemical libraries to discover new drug candidates. Atomwise has a portfolio of wholly owned and co-developed pipeline assets, and is backed by prominent investors.

Kuano is an AI tool that focuses on redefining drug discovery using Quantum and AI technologies. The platform offers world-class scientific expertise in quantum physics, AI, and medicinal chemistry to revolutionize the drug design process. Kuano aims to leverage cutting-edge technologies to accelerate the discovery of new drugs and improve healthcare outcomes.

Recursion is a techbio company that uses artificial intelligence to accelerate drug discovery. The company's platform combines hardware, software, and data to create a more efficient and effective drug discovery process. Recursion has a broad pipeline of drug candidates in development, and it has partnered with several leading pharmaceutical companies. The company is headquartered in Salt Lake City, Utah.

Deep Genomics is a company that uses artificial intelligence (AI) to develop RNA therapies for genetic diseases. The company's AI platform is designed to identify novel targets and evaluate thousands of possibilities to identify the best therapeutic candidates. Deep Genomics is currently developing BigRNA+, which will expand the number of mechanisms and genetic variants the company can pursue.

Insitro is a drug discovery and development company that uses machine learning and data to identify and develop new medicines. The company's platform integrates in vitro cellular data produced in its labs with human clinical data to help redefine disease. Insitro's pipeline includes wholly-owned and partnered therapeutic programs in metabolism, oncology, and neuroscience.

Iambic Therapeutics is a cutting-edge AI-driven drug discovery platform that tackles the most challenging design problems in drug discovery, addressing unmet patient need. Its physics-based AI algorithms drive a high-throughput experimental platform, converting new molecular designs to new biological insights each week. Iambic's platform optimizes target product profiles, exploring multiple profiles in parallel to ensure that molecules are designed to solve the right problems in disease biology. It also optimizes drug candidates, deeply exploring chemical space to reveal novel mechanisms of action and deliver diverse high-quality leads.

Ignota Labs is a technology company focused on rescuing failing drugs and bringing new life to abandoned projects, ultimately providing hope to patients. The company utilizes a proprietary AI model, SAFEPATH, which applies deep learning to bioinformatics and cheminformatics datasets to solve drug safety issues. Ignota Labs aims to identify promising drug targets, address safety problems in clinical trials, and accelerate the delivery of therapeutically effective drugs to patients.

Valo is a company that uses AI-driven technology to transform the discovery and development of life-changing medicines. They combine machine learning, tissue biology, and patient data to create a suite of powerful capabilities that bring the future of drug discovery and development to bear. Valo's team of software engineers, data scientists, biologists, medicinal chemists, and big-picture thinkers are dedicated to advancing the combined power of technology and patient data.

XtalPi is a world-leading technology company driven by artificial intelligence (AI) and robotics to innovate in the fields of life sciences and new materials. Founded in 2015 at the Massachusetts Institute of Technology (MIT), the company is committed to realizing digital and intelligent innovation in the fields of life sciences and new materials. Based on cutting-edge technologies and capabilities such as quantum physics, artificial intelligence, cloud computing, and large-scale experimental robot clusters, the company provides innovative technologies, services, and products for global industries such as biomedicine, chemicals, new energy, and new materials.

Notably is a research synthesis platform that uses AI to help researchers analyze and interpret data faster. It offers a variety of features, including a research repository, AI research, digital sticky notes, video transcription, and cluster analysis. Notably is used by companies and organizations of all sizes to conduct product research, market research, academic research, and more.

CustomerPing is an AI tool designed to help businesses find new customers by monitoring online conversations and sending alerts when potential leads are identified. The tool automates the prospecting process, saving time and effort for entrepreneurs. CustomerPing offers a unique approach to customer discovery, allowing users to engage with relevant discussions and build trust with potential customers. With features like Radar Stations, RSS feeds, and personalized notifications, CustomerPing streamlines the customer acquisition process and empowers businesses to connect with their target audience effectively.

Startup Ideas AI is a website that provides users with a variety of startup ideas. The website uses artificial intelligence to generate ideas that are tailored to the user's interests and needs. Startup Ideas AI also provides users with information on how to start and grow a business. The website is a valuable resource for entrepreneurs and anyone who is looking for new business ideas.

This website provides a weekly newsletter on generative AI, featuring new AI tools and deep dives into AI's impact on various industries. It aims to keep subscribers informed about the latest AI developments and inspire innovation.

Altern is a platform where users can discover and share the latest tools, products, and resources related to artificial intelligence (AI). Users can sign up to join the community and access a wide range of AI tools, companies, reviews, and newsletters. The platform features a curated list of top AI tools and products, as well as user-generated content. Altern aims to connect AI enthusiasts and professionals, providing a space for learning, collaboration, and innovation in the field of AI.

Product Hunt is a website that allows users to discover and launch new tech products. It features a variety of products, including apps, websites, hardware, and more. Product Hunt also has a community of users who share their thoughts on new products and vote on their favorites. The site is a great way to find new and innovative products, as well as to get feedback on your own products.

Facts Generator AI is a free innovative online tool designed to quench the thirst for knowledge of curious minds across the globe. This cutting-edge platform harnesses the power of artificial intelligence to generate accurate, interesting, and diverse facts about a wide array of subjects ranging from the mysteries of the universe to historical events, scientific discoveries, cultural nuances, and much more. Whether you're a student seeking to broaden your horizons, a teacher looking to enrich your lessons, a content creator in search of inspiration, or simply a trivia enthusiast eager to learn something new every day, Facts Generator AI is tailored to meet your needs. With an intuitive interface and a sophisticated AI at its core, this tool offers a seamless and engaging experience, making the exploration of knowledge both effortless and fascinating.

LavieTaste.AI is an AI-powered application that helps users explore and discover the best restaurants offering Singaporean and Japanese cuisine. By simply entering the desired food or place, the tool provides personalized recommendations for top dining experiences. Users can find a variety of options ranging from retro cafes to popular buffets and top steak houses. LavieTaste.AI aims to enhance the culinary journey of users by offering tailored suggestions based on their preferences and location.

Gnod is a global network of discovery that uses artificial intelligence to help users discover new things they might like. It offers a variety of projects, including music, art, literature, and movies. Gnod also has a search engine comparison tool that allows users to select an engine every time they search.

NoLabs is an open-source biolab that provides easy access to state-of-the-art models for bio research. It supports various tasks, including drug discovery, protein analysis, and small molecule design. NoLabs aims to accelerate bio research by making inference models accessible to everyone.

Scientific Large Language Models (Sci-LLMs) is a repository that collects papers on scientific large language models, focusing on biology and chemistry domains. It includes textual, molecular, protein, and genomic languages, as well as multimodal language. The repository covers various large language models for tasks such as molecule property prediction, interaction prediction, protein sequence representation, protein sequence generation/design, DNA-protein interaction prediction, and RNA prediction. It also provides datasets and benchmarks for evaluating these models. The repository aims to facilitate research and development in the field of scientific language modeling.

A collection of papers related to knowledge distillation of large language models (LLMs). The repository focuses on techniques to transfer advanced capabilities from proprietary LLMs to smaller models, compress open-source LLMs, and refine their performance. It covers various aspects of knowledge distillation, including algorithms, skill distillation, verticalization distillation in fields like law, medical & healthcare, finance, science, and miscellaneous domains. The repository provides a comprehensive overview of the research in the area of knowledge distillation of LLMs.

This repository contains a comprehensive collection of 63 must-know Large Language Models (LLMs) interview questions. It covers topics such as the architecture of LLMs, transformer models, attention mechanisms, training processes, encoder-decoder frameworks, differences between LLMs and traditional statistical language models, handling context and long-term dependencies, transformers for parallelization, applications of LLMs, sentiment analysis, language translation, conversation AI, chatbots, and more. The readme provides detailed explanations, code examples, and insights into utilizing LLMs for various tasks.

Taiyi (太一) is a bilingual large language model fine-tuned for diverse biomedical tasks. It aims to facilitate communication between healthcare professionals and patients, provide medical information, and assist in diagnosis, biomedical knowledge discovery, drug development, and personalized healthcare solutions. The model is based on the Qwen-7B-base model and has been fine-tuned using rich bilingual instruction data. It covers tasks such as question answering, biomedical dialogue, medical report generation, biomedical information extraction, machine translation, title generation, text classification, and text semantic similarity. The project also provides standardized data formats, model training details, model inference guidelines, and overall performance metrics across various BioNLP tasks.

GOLEM is an open-source AI framework focused on optimization and learning of structured graph-based models using meta-heuristic methods. It emphasizes the potential of meta-heuristics in complex problem spaces where gradient-based methods are not suitable, and the importance of structured models in various problem domains. The framework offers features like structured model optimization, metaheuristic methods, multi-objective optimization, constrained optimization, extensibility, interpretability, and reproducibility. It can be applied to optimization problems represented as directed graphs with defined fitness functions. GOLEM has applications in areas like AutoML, Bayesian network structure search, differential equation discovery, geometric design, and neural architecture search. The project structure includes packages for core functionalities, adapters, graph representation, optimizers, genetic algorithms, utilities, serialization, visualization, examples, and testing. Contributions are welcome, and the project is supported by ITMO University's Research Center Strong Artificial Intelligence in Industry.

The LLMEvaluation repository is a comprehensive compendium of evaluation methods for Large Language Models (LLMs) and LLM-based systems. It aims to assist academics and industry professionals in creating effective evaluation suites tailored to their specific needs by reviewing industry practices for assessing LLMs and their applications. The repository covers a wide range of evaluation techniques, benchmarks, and studies related to LLMs, including areas such as embeddings, question answering, multi-turn dialogues, reasoning, multi-lingual tasks, ethical AI, biases, safe AI, code generation, summarization, software performance, agent LLM architectures, long text generation, graph understanding, and various unclassified tasks. It also includes evaluations for LLM systems in conversational systems, copilots, search and recommendation engines, task utility, and verticals like healthcare, law, science, financial, and others. The repository provides a wealth of resources for evaluating and understanding the capabilities of LLMs in different domains.

TorchRL is an open-source Reinforcement Learning (RL) library for PyTorch. It provides pytorch and **python-first** , low and high level abstractions for RL that are intended to be **efficient** , **modular** , **documented** and properly **tested**. The code is aimed at supporting research in RL. Most of it is written in python in a highly modular way, such that researchers can easily swap components, transform them or write new ones with little effort.

Zeta is a tool designed to build state-of-the-art AI models faster by providing modular, high-performance, and scalable building blocks. It addresses the common issues faced while working with neural nets, such as chaotic codebases, lack of modularity, and low performance modules. Zeta emphasizes usability, modularity, and performance, and is currently used in hundreds of models across various GitHub repositories. It enables users to prototype, train, optimize, and deploy the latest SOTA neural nets into production. The tool offers various modules like FlashAttention, SwiGLUStacked, RelativePositionBias, FeedForward, BitLinear, PalmE, Unet, VisionEmbeddings, niva, FusedDenseGELUDense, FusedDropoutLayerNorm, MambaBlock, Film, hyper_optimize, DPO, and ZetaCloud for different tasks in AI model development.

This repository is a collection of papers on leveraging Large Language Models (LLMs) in Graph Tasks. It provides a comprehensive overview of how LLMs can enhance graph-related tasks by combining them with traditional Graph Neural Networks (GNNs). The integration of LLMs with GNNs allows for capturing both structural and contextual aspects of nodes in graph data, leading to more powerful graph learning. The repository includes summaries of various models that leverage LLMs to assist in graph-related tasks, along with links to papers and code repositories for further exploration.

A collection of papers and resources about Large Language Models (LLM) for Graph Learning (Graph). Integrating LLMs with graph learning techniques to enhance performance in graph learning tasks. Categorizes approaches based on four primary paradigms and nine secondary-level categories. Valuable for research or practice in self-supervised learning for recommendation systems.

This repository serves as an educational resource for pharmaceutical and chemistry students to learn the basics of Deep Learning through a collection of Jupyter Notebooks. The content covers various topics such as Introduction to Jupyter, Python, Cheminformatics & RDKit, Linear Regression, Data Science, Linear Algebra, Neural Networks, PyTorch, Convolutional Neural Networks, Transfer Learning, Recurrent Neural Networks, Autoencoders, Graph Neural Networks, and Summary. The notebooks aim to provide theoretical concepts to understand neural networks through code completion, but instructors are encouraged to supplement with their own lectures. The work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.

AI-Drug-Discovery-Design is a repository focused on Artificial Intelligence-assisted Drug Discovery and Design. It explores the use of AI technology to accelerate and optimize the drug development process. The advantages of AI in drug design include speeding up research cycles, improving accuracy through data-driven models, reducing costs by minimizing experimental redundancies, and enabling personalized drug design for specific patients or disease characteristics.

The Ersilia Model Hub is a unified platform of pre-trained AI/ML models dedicated to infectious and neglected disease research. It offers an open-source, low-code solution that provides seamless access to AI/ML models for drug discovery. Models housed in the hub come from two sources: published models from literature (with due third-party acknowledgment) and custom models developed by the Ersilia team or contributors.

Polaris establishes a novel, industry‑certified standard to foster the development of impactful methods in AI-based drug discovery. This library is a Python client to interact with the Polaris Hub. It allows you to download Polaris datasets and benchmarks, evaluate a custom method against a Polaris benchmark, and create and upload new datasets and benchmarks.

FuseMedML is a Python framework designed to accelerate machine learning-based discovery in the medical field by promoting code reuse. It provides a flexible design concept where data is stored in a nested dictionary, allowing easy handling of multi-modality information. The framework includes components for creating custom models, loss functions, metrics, and data processing operators. Additionally, FuseMedML offers 'batteries included' key components such as fuse.data for data processing, fuse.eval for model evaluation, and fuse.dl for reusable deep learning components. It supports PyTorch and PyTorch Lightning libraries and encourages the creation of domain extensions for specific medical domains.

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