FARM: Functional Group-Aware Representations for Small Molecules

We introduce Functional Group-Aware Representations for Small Molecules (FARM), a novel foundation model designed to bridge the gap between SMILES, natural language, and molecular graphs. The key innovation of FARM lies in its functional group-aware tokenization, which incorporates functional group information directly into the representations. This strategic reduction in tokenization granularity in a way that is intentionally interfaced with key drivers of functional properties (i.e., functional groups) enhances the model's understanding of chemical language, expands the chemical lexicon, more effectively bridging SMILES and natural language, and ultimately advances the model's capacity to predict molecular properties. FARM also represents molecules from two perspectives: by using masked language modeling to capture atom-level features and by employing graph neural networks to encode the whole molecule topology. By leveraging contrastive learning, FARM aligns these two views of representations into a unified molecular embedding. We rigorously evaluate FARM on the MoleculeNet dataset, where it achieves state-of-the-art performance on 10 out of 12 tasks. These results highlight FARM's potential to improve molecular representation learning, with promising applications in drug discovery and pharmaceutical research.

Better Alignment with Instruction Back-and-Forth Translation

We propose a new method, instruction back-and-forth translation, to construct high-quality synthetic data grounded in world knowledge for aligning large language models (LLMs). Given documents from a web corpus, we generate and curate synthetic instructions using the backtranslation approach proposed by Li et al.(2023a), and rewrite the responses to improve their quality further based on the initial documents. Fine-tuning with the resulting (backtranslated instruction, rewritten response) pairs yields higher win rates on AlpacaEval than using other common instruction datasets such as Humpback, ShareGPT, Open Orca, Alpaca-GPT4 and Self-instruct. We also demonstrate that rewriting the responses with an LLM outperforms direct distillation, and the two generated text distributions exhibit significant distinction in embedding space. Further analysis shows that our backtranslated instructions are of higher quality than other sources of synthetic instructions, while our responses are more diverse and complex than those obtained from distillation. Overall we find that instruction back-and-forth translation combines the best of both worlds -- making use of the information diversity and quantity found on the web, while ensuring the quality of the responses which is necessary for effective alignment.

DataComp-LM: In search of the next generation of training sets for language models

We introduce DataComp for Language Models (DCLM), a testbed for controlled dataset experiments with the goal of improving language models. As part of DCLM, we provide a standardized corpus of 240T tokens extracted from Common Crawl, effective pretraining recipes based on the OpenLM framework, and a broad suite of 53 downstream evaluations. Participants in the DCLM benchmark can experiment with data curation strategies such as deduplication, filtering, and data mixing at model scales ranging from 412M to 7B parameters. As a baseline for DCLM, we conduct extensive experiments and find that model-based filtering is key to assembling a high-quality training set. The resulting dataset, DCLM-Baseline enables training a 7B parameter language model from scratch to 64% 5-shot accuracy on MMLU with 2.6T training tokens. Compared to MAP-Neo, the previous state-of-the-art in open-data language models, DCLM-Baseline represents a 6.6 percentage point improvement on MMLU while being trained with 40% less compute. Our baseline model is also comparable to Mistral-7B-v0.3 and Llama 3 8B on MMLU (63% & 66%), and performs similarly on an average of 53 natural language understanding tasks while being trained with 6.6x less compute than Llama 3 8B. Our results highlight the importance of dataset design for training language models and offer a starting point for further research on data curation.

Yo'LLaVA: Your Personalized Language and Vision Assistant

Large Multimodal Models (LMMs) have shown remarkable capabilities across a variety of tasks (e.g., image captioning, visual question answering). While broad, their knowledge remains generic (e.g., recognizing a dog), and they are unable to handle personalized subjects (e.g., recognizing a user's pet dog). Human reasoning, in contrast, typically operates within the context of specific subjects in our surroundings. For example, one might ask, "What should I buy for my dog's birthday?"; as opposed to a generic inquiry about "What should I buy for a dog's birthday?". Similarly, when looking at a friend's image, the interest lies in seeing their activities (e.g., "my friend is holding a cat"), rather than merely observing generic human actions (e.g., "a man is holding a cat"). In this paper, we introduce the novel task of personalizing LMMs, so that they can have conversations about a specific subject. We propose Yo'LLaVA, which learns to embed a personalized subject into a set of latent tokens given a handful of example images of the subject. Our qualitative and quantitative analyses reveal that Yo'LLaVA can learn the concept more efficiently using fewer tokens and more effectively encode the visual attributes compared to strong prompting baselines (e.g., LLaVA).

Multilingual Diversity Improves Vision-Language Representations

Massive web-crawled image-text datasets lay the foundation for recent progress in multimodal learning. These datasets are designed with the goal of training a model to do well on standard computer vision benchmarks, many of which, however, have been shown to be English-centric (e.g., ImageNet). Consequently, existing data curation techniques gravitate towards using predominantly English image-text pairs and discard many potentially useful non-English samples. Our work questions this practice. Multilingual data is inherently enriching not only because it provides a gateway to learn about culturally salient concepts, but also because it depicts common concepts differently from monolingual data. We thus conduct a systematic study to explore the performance benefits of using more samples of non-English origins with respect to English vision tasks. By translating all multilingual image-text pairs from a raw web crawl to English and re-filtering them, we increase the prevalence of (translated) multilingual data in the resulting training set. Pre-training on this dataset outperforms using English-only or English-dominated datasets on ImageNet, ImageNet distribution shifts, image-English-text retrieval and on average across 38 tasks from the DataComp benchmark. On a geographically diverse task like GeoDE, we also observe improvements across all regions, with the biggest gain coming from Africa. In addition, we quantitatively show that English and non-English data are significantly different in both image and (translated) text space. We hope that our findings motivate future work to be more intentional about including multicultural and multilingual data, not just when non-English or geographically diverse tasks are involved, but to enhance model capabilities at large.

GLaD: Synergizing Molecular Graphs and Language Descriptors for Enhanced Power Conversion Efficiency Prediction in Organic Photovoltaic Devices

This paper presents a novel approach for predicting Power Conversion Efficiency (PCE) of Organic Photovoltaic (OPV) devices, called GLaD: synergizing molecular Graphs and Language Descriptors for enhanced PCE prediction. Due to the lack of high-quality experimental data, we collect a dataset consisting of 500 pairs of OPV donor and acceptor molecules along with their corresponding PCE values, which we utilize as the training data for our predictive model. In this low-data regime, GLaD leverages properties learned from large language models (LLMs) pretrained on extensive scientific literature to enrich molecular structural representations, allowing for a multimodal representation of molecules. GLaD achieves precise predictions of PCE, thereby facilitating the synthesis of new OPV molecules with improved efficiency. Furthermore, GLaD showcases versatility, as it applies to a range of molecular property prediction tasks (BBBP, BACE, ClinTox, and SIDER), not limited to those concerning OPV materials. Especially, GLaD proves valuable for tasks in low-data regimes within the chemical space, as it enriches molecular representations by incorporating molecular property descriptions learned from large-scale pretraining. This capability is significant in real-world scientific endeavors like drug and material discovery, where access to comprehensive data is crucial for informed decision-making and efficient exploration of the chemical space.

Edit One for All: Interactive Batch Image Editing

In recent years, image editing has advanced remarkably. With increased human control, it is now possible to edit an image in a plethora of ways; from specifying in text what we want to change, to straight up dragging the contents of the image in an interactive point-based manner. However, most of the focus has remained on editing single images at a time. Whether and how we can simultaneously edit large batches of images has remained understudied. With the goal of minimizing human supervision in the editing process, this paper presents a novel method for interactive batch image editing using StyleGAN as the medium. Given an edit specified by users in an example image (e.g., make the face frontal), our method can automatically transfer that edit to other test images, so that regardless of their initial state (pose), they all arrive at the same final state (e.g., all facing front). Extensive experiments demonstrate that edits performed using our method have similar visual quality to existing single-image-editing methods, while having more visual consistency and saving significant time and human effort.

Probing clustering in neural network representations

Neural network representations contain structure beyond what was present in the training labels. For instance, representations of images that are visually or semantically similar tend to lie closer to each other than to dissimilar images, regardless of their labels. Clustering these representations can thus provide insights into dataset properties as well as the network internals. In this work, we study how the many design choices involved in neural network training affect the clusters formed in the hidden representations. To do so, we establish an evaluation setup based on the BREEDS hierarchy, for the task of subclass clustering after training models with only superclass information. We isolate the training dataset and architecture as important factors affecting clusterability. Datasets with labeled classes consisting of unrelated subclasses yield much better clusterability than those following a natural hierarchy. When using pretrained models to cluster representations on downstream datasets, models pretrained on subclass labels provide better clusterability than models pretrained on superclass labels, but only when there is a high degree of domain overlap between the pretraining and downstream data. Architecturally, we find that normalization strategies affect which layers yield the best clustering performance, and, surprisingly, Vision Transformers attain lower subclass clusterability than ResNets.

Language-Conditioned Observation Models for Visual Object Search

Object search is a challenging task because when given complex language descriptions (e.g., "find the white cup on the table"), the robot must move its camera through the environment and recognize the described object. Previous works map language descriptions to a set of fixed object detectors with predetermined noise models, but these approaches are challenging to scale because new detectors need to be made for each object. In this work, we bridge the gap in realistic object search by posing the search problem as a partially observable Markov decision process (POMDP) where the object detector and visual sensor noise in the observation model is determined by a single Deep Neural Network conditioned on complex language descriptions. We incorporate the neural network's outputs into our language-conditioned observation model (LCOM) to represent dynamically changing sensor noise. With an LCOM, any language description of an object can be used to generate an appropriate object detector and noise model, and training an LCOM only requires readily available supervised image-caption datasets. We empirically evaluate our method by comparing against a state-of-the-art object search algorithm in simulation, and demonstrate that planning with our observation model yields a significantly higher average task completion rate (from 0.46 to 0.66) and more efficient and quicker object search than with a fixed-noise model. We demonstrate our method on a Boston Dynamics Spot robot, enabling it to handle complex natural language object descriptions and efficiently find objects in a room-scale environment.

Guiding Image Captioning Models Toward More Specific Captions

Image captioning is conventionally formulated as the task of generating captions for images that match the distribution of reference image-caption pairs. However, reference captions in standard captioning datasets are short and may not uniquely identify the images they describe. These problems are further exacerbated when models are trained directly on image-alt text pairs collected from the internet. In this work, we show that it is possible to generate more specific captions with minimal changes to the training process. We implement classifier-free guidance for an autoregressive captioning model by fine-tuning it to estimate both conditional and unconditional distributions over captions. The guidance scale applied at decoding controls a trade-off between maximizing $p(\mathrm{caption}|\mathrm{image})$ and $p(\mathrm{image}|\mathrm{caption})$. Compared to standard greedy decoding, decoding with a guidance scale of 2 substantially improves reference-free metrics such as CLIPScore (0.808 vs. 0.775) and caption$\to$image retrieval performance in the CLIP embedding space (recall@1 44.6% vs. 26.5%), but worsens standard reference-based captioning metrics (e.g., CIDEr 78.6 vs 126.1). We further explore the use of language models to guide the decoding process, obtaining small improvements over the Pareto frontier of reference-free vs. reference-based captioning metrics that arises from classifier-free guidance, and substantially improving the quality of captions generated from a model trained only on minimally curated web data.