Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks

A molecule's 2D representation consists of its atoms, their attributes, and the molecule's covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and consists of its atom types and Cartesian coordinates. Every conformer has a potential energy, and the lower this energy, the more likely it occurs in nature. Most existing machine learning methods for molecular property prediction consider either 2D molecular graphs or 3D conformer structure representations in isolation. Inspired by recent work on using ensembles of conformers in conjunction with 2D graph representations, we propose E(3)-invariant molecular conformer aggregation networks. The method integrates a molecule's 2D representation with that of multiple of its conformers. Contrary to prior work, we propose a novel 2D--3D aggregation mechanism based on a differentiable solver for the \emph{Fused Gromov-Wasserstein Barycenter} problem and the use of an efficient online conformer generation method based on distance geometry. We show that the proposed aggregation mechanism is E(3) invariant and provides an efficient GPU implementation. Moreover, we demonstrate that the aggregation mechanism helps to outperform state-of-the-art property prediction methods on established datasets significantly.

Software Entity Recognition with Noise-Robust Learning

Recognizing software entities such as library names from free-form text is essential to enable many software engineering (SE) technologies, such as traceability link recovery, automated documentation, and API recommendation. While many approaches have been proposed to address this problem, they suffer from small entity vocabularies or noisy training data, hindering their ability to recognize software entities mentioned in sophisticated narratives. To address this challenge, we leverage the Wikipedia taxonomy to develop a comprehensive entity lexicon with 79K unique software entities in 12 fine-grained types, as well as a large labeled dataset of over 1.7M sentences. Then, we propose self-regularization, a noise-robust learning approach, to the training of our software entity recognition (SER) model by accounting for many dropouts. Results show that models trained with self-regularization outperform both their vanilla counterparts and state-of-the-art approaches on our Wikipedia benchmark and two Stack Overflow benchmarks. We release our models, data, and code for future research.

Explanation-based Finetuning Makes Models More Robust to Spurious Cues

Large Language Models (LLMs) are so powerful that they sometimes learn correlations between labels and features that are irrelevant to the task, leading to poor generalization on out-of-distribution data. We propose explanation-based finetuning as a novel and general approach to mitigate LLMs' reliance on spurious correlations. Unlike standard finetuning where the model only predicts the answer given the input, we finetune the model to additionally generate a free-text explanation supporting its answer. To evaluate our method, we finetune the model on artificially constructed training sets containing different types of spurious cues, and test it on a test set without these cues. Compared to standard finetuning, our method makes models remarkably more robust against spurious cues in terms of accuracy drop across four classification tasks: ComVE (+1.2), CREAK (+9.1), e-SNLI (+15.4), and SBIC (+6.5). Moreover, our method works equally well with explanations generated by the model, implying its applicability to more datasets without human-written explanations.

In-context Example Selection with Influences

In-context learning (ICL) is a powerful paradigm emerged from large language models (LLMs). Despite its promises, ICL performance is known to be highly sensitive to input examples. In this work, we use in-context influences to analyze few-shot ICL performance directly from the in-context examples. Our proposed influence-based example selection method outperforms most baselines when evaluated on 10 SuperGlue tasks and stably scales with increasing k-shot. The analysis finds up to a 22.2% performance gap between the most positively and negatively influential examples. In a case study, we apply our influence-based framework to quantify the phenomena of recency bias in example ordering for few-shot ICL.

Open-source FPGA-ML codesign for the MLPerf Tiny Benchmark

We present our development experience and recent results for the MLPerf Tiny Inference Benchmark on field-programmable gate array (FPGA) platforms. We use the open-source hls4ml and FINN workflows, which aim to democratize AI-hardware codesign of optimized neural networks on FPGAs. We present the design and implementation process for the keyword spotting, anomaly detection, and image classification benchmark tasks. The resulting hardware implementations are quantized, configurable, spatial dataflow architectures tailored for speed and efficiency and introduce new generic optimizations and common workflows developed as a part of this work. The full workflow is presented from quantization-aware training to FPGA implementation. The solutions are deployed on system-on-chip (Pynq-Z2) and pure FPGA (Arty A7-100T) platforms. The resulting submissions achieve latencies as low as 20 $\mu$s and energy consumption as low as 30 $\mu$J per inference. We demonstrate how emerging ML benchmarks on heterogeneous hardware platforms can catalyze collaboration and the development of new techniques and more accessible tools.